{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,10]],"date-time":"2025-10-10T13:00:46Z","timestamp":1760101246372},"reference-count":76,"publisher":"Springer Science and Business Media LLC","issue":"6","license":[{"start":{"date-parts":[[2020,5,21]],"date-time":"2020-05-21T00:00:00Z","timestamp":1590019200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springer.com\/tdm"},{"start":{"date-parts":[[2020,5,21]],"date-time":"2020-05-21T00:00:00Z","timestamp":1590019200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2020,6]]},"DOI":"10.1007\/s00894-020-04370-z","type":"journal-article","created":{"date-parts":[[2020,5,21]],"date-time":"2020-05-21T04:06:26Z","timestamp":1590033986000},"update-policy":"http:\/\/dx.doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Phase stability and optoelectronic characteristics of Ba1\u2212xBexS: a DFT-based simulation"],"prefix":"10.1007","volume":"26","author":[{"given":"S.","family":"Gagui","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"H.","family":"Bendjeddou","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"H.","family":"Meradji","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"B.","family":"Chouial","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"B.","family":"Hadjoudja","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"S.","family":"Ghemid","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"R.","family":"Khenata","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"A. K.","family":"Kushwaha","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"D. P.","family":"Rai","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"S. Bin","family":"Omran","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xiaotian","family":"Wang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2020,5,21]]},"reference":[{"issue":"8","key":"4370_CR1","doi-asserted-by":"publisher","first-page":"085203","DOI":"10.1103\/PhysRevB.71.085203","volume":"71","author":"GQ Lin","year":"2005","unstructured":"Lin GQ, Gong H, Wu P (2005) Electronic properties of barium chalcogenides from first-principles calculations: tailoring wide-band-gap II-VI semiconductors. Phys Rev B 71(8):085203\u2013085208. https:\/\/doi.org\/10.1103\/PhysRevB.71.085203","journal-title":"Phys Rev B"},{"key":"4370_CR2","doi-asserted-by":"publisher","first-page":"263","DOI":"10.1016\/j.commatsci.2006.03.001","volume":"38","author":"A Bouhemadou","year":"2006","unstructured":"Bouhemadou A, Khenata R, Zegrar F, Sahnoun M, Baltache H, Reshak AH (2006) Ab initio study of structural, electronic, elastic and high pressure properties of barium chalcogenides. Comput Mater Sci 38:263\u2013270. https:\/\/doi.org\/10.1016\/j.commatsci.2006.03.001","journal-title":"Comput Mater Sci"},{"key":"4370_CR3","doi-asserted-by":"publisher","first-page":"376","DOI":"10.1016\/j.commatsci.2009.03.013","volume":"46","author":"S Drablia","year":"2009","unstructured":"Drablia S, Meradji H, Ghemid S, Nouet G, El Haj Hassan F (2009) First principles investigation of barium chalcogenide ternary alloys. Comput Mater Sci 46:376\u2013382. https:\/\/doi.org\/10.1016\/j.commatsci.2009.03.013","journal-title":"Comput Mater Sci"},{"issue":"6","key":"4370_CR4","doi-asserted-by":"publisher","first-page":"1648","DOI":"10.1021\/cm9906194","volume":"12","author":"KL Heng","year":"2000","unstructured":"Heng KL, Chua SJ, Wu P (2000) Prediction of semiconductor material properties by the properties of their constituent chemical elements. Chem Mater 12(6):1648\u20131653. https:\/\/doi.org\/10.1021\/cm9906194","journal-title":"Chem Mater"},{"issue":"1","key":"4370_CR5","doi-asserted-by":"publisher","first-page":"87","DOI":"10.1016\/0038-1098(80)90702-4","volume":"33","author":"S Yamaoka","year":"1980","unstructured":"Yamaoka S, Shimomura O, Nakazawa H, Fukunaga O (1980) Pressure-induced phase transformation in BaS. Solid State Commun 33(1):87\u201389. https:\/\/doi.org\/10.1016\/0038-1098(80)90702-4","journal-title":"Solid State Commun"},{"issue":"10","key":"4370_CR6","doi-asserted-by":"publisher","first-page":"6502","DOI":"10.1103\/physrevb.27.6502","volume":"27","author":"TA Grzybowski","year":"1983","unstructured":"Grzybowski TA, Ruoff AL (1983) High-pressure phase transition in BaSe. Phys Rev B 27(10):6502\u20136503. https:\/\/doi.org\/10.1103\/physrevb.27.6502","journal-title":"Phys Rev B"},{"issue":"5","key":"4370_CR7","doi-asserted-by":"publisher","first-page":"489","DOI":"10.1103\/physrevlett.53.489","volume":"53","author":"TA Grzybowski","year":"1984","unstructured":"Grzybowski TA, Ruoff AL (1984) Band-overlap metallization of BaTe. Phys Rev Lett 53(5):489\u2013492. https:\/\/doi.org\/10.1103\/physrevlett.53.489","journal-title":"Phys Rev Lett"},{"key":"4370_CR8","unstructured":"Ruoff AL, Grzybowski TA (1985) Solid state physics under pressure. In: Minomura S (ed) Terra Scientic, Tokyo"},{"issue":"2","key":"4370_CR9","doi-asserted-by":"publisher","first-page":"874","DOI":"10.1103\/physrevb.35.874","volume":"35","author":"ST Weir","year":"1987","unstructured":"Weir ST, Vohra YK, Ruoff AL (1987) Pressure-induced metallization of BaSe. Phys Rev B 35(2):874\u2013876. https:\/\/doi.org\/10.1103\/physrevb.35.874","journal-title":"Phys Rev B"},{"issue":"6","key":"4370_CR10","doi-asserted-by":"publisher","first-page":"4221","DOI":"10.1103\/physrevb.33.4221","volume":"33","author":"ST Weir","year":"1986","unstructured":"Weir ST, Vohra YK, Ruoff AL (1986) High-pressure phase transitions and the equations of state of BaS and BaO. Phys Rev B Condens Matter 33(6):4221\u20134226. https:\/\/doi.org\/10.1103\/physrevb.33.4221","journal-title":"Phys Rev B Condens Matter"},{"key":"4370_CR11","doi-asserted-by":"publisher","first-page":"2247","DOI":"10.1143\/JPSJ.51.2247","volume":"51","author":"Y Kaneko","year":"1982","unstructured":"Kaneko Y, Morimoto K, Koda T (1982) Optical properties of alkaline earth chalcogenides. J Phys Soc Jpn 51:2247\u20132254. https:\/\/doi.org\/10.1143\/JPSJ.51.2247","journal-title":"J Phys Soc Jpn"},{"key":"4370_CR12","doi-asserted-by":"publisher","first-page":"14338","DOI":"10.1103\/PhysRevB.56.14338","volume":"56","author":"C Narayana","year":"1997","unstructured":"Narayana C, Nesamony VJ, Ruoff AL (1997) Phase transformation of BeS and equation-of-state studies to 96 GPa. Phys Rev B 56:14338. https:\/\/doi.org\/10.1103\/PhysRevB.56.14338","journal-title":"Phys Rev B"},{"issue":"2","key":"4370_CR13","doi-asserted-by":"publisher","first-page":"501","DOI":"10.1016\/0022-3697(72)90032-7","volume":"33","author":"WM Yim","year":"1972","unstructured":"Yim WM, Dismakes JB, Stofko EJ, Paff RJ (1972) Synthesis and some properties of BeTe, BeSe and BeS. J Phys Chem Solids 33(2):501\u2013505. https:\/\/doi.org\/10.1016\/0022-3697(72)90032-7","journal-title":"J Phys Chem Solids"},{"key":"4370_CR14","doi-asserted-by":"publisher","first-page":"l","DOI":"10.1016\/S0022-0248(98)80283-2","volume":"184\/185","author":"A Waag","year":"1998","unstructured":"Waag A, Litz T, Fischer F, Lugauer HJ, Baron T, Schiill K, Zehnder U, Gerhard T, Lunza U, Keim M, Reuschera G, Landwehr G (1998) Novel beryllium containing II-VI compounds: basic properties and potential applications. J Cryst Growth 184\/185:l\u201310. https:\/\/doi.org\/10.1016\/S0022-0248(98)80283-2","journal-title":"J Cryst Growth"},{"issue":"1","key":"4370_CR15","doi-asserted-by":"publisher","first-page":"113","DOI":"10.1103\/physrev.111.113","volume":"111","author":"RJ Zollweg","year":"1958","unstructured":"Zollweg RJ (1958) Optical absorption and photoemission of barium and strontium oxides, sulfides, selenides, and tellurides. Phys Rev 111(1):113\u2013119. https:\/\/doi.org\/10.1103\/physrev.111.113","journal-title":"Phys Rev"},{"issue":"12","key":"4370_CR16","doi-asserted-by":"publisher","first-page":"4385","DOI":"10.1143\/jpsj.52.4385","volume":"52","author":"Y Kaneko","year":"1983","unstructured":"Kaneko Y, Morimoto K, Koda T (1983) Optical properties of alkaline-earth chalcogenides. II. Vacuum ultraviolet reflection spectra in the synchrotron radiation region of 4\u201340 eV. J Phys Soc Jpn. 52(12):4385\u20134396. https:\/\/doi.org\/10.1143\/jpsj.52.4385","journal-title":"J Phys Soc Jpn."},{"issue":"1","key":"4370_CR17","doi-asserted-by":"publisher","first-page":"12","DOI":"10.1016\/j.physb.2005.08.046","volume":"371","author":"R Khenata","year":"2006","unstructured":"Khenata R, Sahnoun M, Baltache H, R\u00e9rat M, Rached D, Driz M, Bouhafs B (2006) Structural, electronic, elastic and high-pressure properties of some alkaline-earth chalcogenides: an ab initio study. Phys B: Cond Matt 371(1):12\u201319. https:\/\/doi.org\/10.1016\/j.physb.2005.08.046","journal-title":"Phys B: Cond Matt"},{"issue":"2","key":"4370_CR18","doi-asserted-by":"publisher","first-page":"371","DOI":"10.1016\/j.jpcs.2008.11.002","volume":"70","author":"E Tuncel","year":"2009","unstructured":"Tuncel E, Colakoglu K, Deligoz E, Ciftci YO (2009) A first-principles study on the structural, elastic, vibrational, and thermodynamical properties of BaX (X = S, Se, and Te). J Phys Chem Solids 70(2):371\u2013378. https:\/\/doi.org\/10.1016\/j.jpcs.2008.11.002","journal-title":"J Phys Chem Solids"},{"issue":"26","key":"4370_CR19","doi-asserted-by":"publisher","first-page":"3065","DOI":"10.1142\/S0217984909021235","volume":"23","author":"S Drablia","year":"2009","unstructured":"Drablia S, Meradji H, Ghemid S, Boukhris N, Bouhafs B, Nouet G (2009) Electronic and optical properties of BaO, BaS, BaSe, BaTe and BaPo compounds under hydrostatic pressure. Mod Phys Lett B 23(26):3065\u20133079. https:\/\/doi.org\/10.1142\/S0217984909021235","journal-title":"Mod Phys Lett B"},{"issue":"1\u20134","key":"4370_CR20","doi-asserted-by":"publisher","first-page":"35","DOI":"10.1016\/j.physb.2005.08.032","volume":"370","author":"A Pourghazi","year":"2005","unstructured":"Pourghazi A, Dadsetani M (2005) Electronic and optical properties of BaTe, BaSe and BaS from first principles. Physica B 370(1\u20134):35\u201345. https:\/\/doi.org\/10.1016\/j.physb.2005.08.032","journal-title":"Physica B"},{"issue":"11","key":"4370_CR21","doi-asserted-by":"publisher","first-page":"2924","DOI":"10.1016\/j.jpcs.2008.08.012","volume":"69","author":"G G\u00f6ko\u011flu","year":"2008","unstructured":"G\u00f6ko\u011flu G (2008) First principles study of barium chalcogenides. J Phys Chem Solids 69(11):2924\u20132927. https:\/\/doi.org\/10.1016\/j.jpcs.2008.08.012","journal-title":"J Phys Chem Solids"},{"issue":"2","key":"4370_CR22","doi-asserted-by":"publisher","first-page":"362","DOI":"10.1016\/j.commatsci.2005.09.012","volume":"38","author":"F El Haj Hassan","year":"2006","unstructured":"El Haj Hassan F, Akbarzadeh H (2006) First-principles elastic and bonding properties of barium chalcogenides. Comput Mater Sci 38(2):362\u2013368. https:\/\/doi.org\/10.1016\/j.commatsci.2005.09.012","journal-title":"Comput Mater Sci"},{"issue":"1\u20133","key":"4370_CR23","doi-asserted-by":"publisher","first-page":"65","DOI":"10.1016\/s0921-5107(96)01911-3","volume":"B43","author":"A Waag","year":"1997","unstructured":"Waag A, Fischer F, Lugauer HJ, Litz T, Gerhard T, N\u00fcrnberger J, Lunz U, Zehnder U, Ossau W, Landwehr G, Roos B, Richter H (1997) Beryllium chalcogenides for ZnSe-based light emitting devices. Mater Sci Eng B43(1\u20133):65\u201370. https:\/\/doi.org\/10.1016\/s0921-5107(96)01911-3","journal-title":"Mater Sci Eng"},{"issue":"10","key":"4370_CR24","doi-asserted-by":"publisher","first-page":"7058","DOI":"10.1103\/physrevb.52.7058","volume":"52","author":"H Luo","year":"1995","unstructured":"Luo H, Ghandehari K, Greene RG, Ruoff AL, Trail SS, DiSalvo FJ (1995) Phase transformation of BeSe and BeTe to the NiAs structure at high pressure. Phys Rev B 52(10):7058\u20137064. https:\/\/doi.org\/10.1103\/physrevb.52.7058","journal-title":"Phys Rev B"},{"issue":"1","key":"4370_CR25","doi-asserted-by":"publisher","first-page":"211","DOI":"10.1016\/0022-3697(91)90066-9","volume":"52","author":"R Pandey","year":"1991","unstructured":"Pandey R, Sivaraman S (1991) Spectroscopic properties of defects in alkaline-earth sulfides. J Phys Chem Solids 52(1):211\u2013225. https:\/\/doi.org\/10.1016\/0022-3697(91)90066-9","journal-title":"J Phys Chem Solids"},{"issue":"2","key":"4370_CR26","doi-asserted-by":"publisher","first-page":"663","DOI":"10.1002\/pssb.2220890242","volume":"89","author":"S Asano","year":"1978","unstructured":"Asano S, Yamashita N, Nakao Y (1978) Luminescence of the Pb2+-ion dimer center in CaS and CaSe phosphors. Phys Status Solidi B 89(2):663\u2013673. https:\/\/doi.org\/10.1002\/pssb.2220890242","journal-title":"Phys Status Solidi B"},{"issue":"15","key":"4370_CR27","doi-asserted-by":"publisher","first-page":"10071","DOI":"10.1103\/physrevb.59.10071","volume":"59","author":"K Wilmers","year":"1999","unstructured":"Wilmers K, Wethkamp T (1999) Ellipsometric studies of BexZn1\u2212xSe between 3 eV and 25 eV. Phys Rev B 59(15):10071\u201310075. https:\/\/doi.org\/10.1103\/physrevb.59.10071","journal-title":"Phys Rev B"},{"issue":"19","key":"4370_CR28","doi-asserted-by":"publisher","first-page":"1975","DOI":"10.1142\/s0217979298001149","volume":"12","author":"G Kalpana","year":"1998","unstructured":"Kalpana G, Pari G, Mookerjee A, Bhattacharyya AK (1998) Ab initio electronic band structure calculations for beryllium chalcogenides. Int J Mod Phys B 12(19):1975\u20131984. https:\/\/doi.org\/10.1142\/s0217979298001149","journal-title":"Int J Mod Phys B"},{"issue":"1","key":"4370_CR29","doi-asserted-by":"publisher","first-page":"5","DOI":"10.1140\/epjb\/e2004-00164-3","volume":"39","author":"CMI Okoye","year":"2004","unstructured":"Okoye CMI (2004) Structural, electronic, and optical properties of beryllium monochalcogenides. Eur Phys J B 39(1):5\u201317. https:\/\/doi.org\/10.1140\/epjb\/e2004-00164-3","journal-title":"Eur Phys J B"},{"issue":"4","key":"4370_CR30","doi-asserted-by":"publisher","first-page":"423","DOI":"10.1016\/j.commatsci.2005.02.010","volume":"35","author":"F El Haj Hassan","year":"2006","unstructured":"El Haj Hassan F, Akbarzadeh H (2006) Ground state properties and structural phase transition of beryllium chalcogenides. Comput Mater Sci 35(4):423\u2013431. https:\/\/doi.org\/10.1016\/j.commatsci.2005.02.010","journal-title":"Comput Mater Sci"},{"issue":"46","key":"4370_CR31","doi-asserted-by":"publisher","first-page":"10365","DOI":"10.1088\/0953-8984\/18\/46\/005","volume":"18","author":"A Berghout","year":"2006","unstructured":"Berghout A, Zaoui A, Hugel J (2006) Fundamental state quantities and high-pressure phase transition in beryllium chalcogenides. J Phys Condens Matter 18(46):10365\u201310375. https:\/\/doi.org\/10.1088\/0953-8984\/18\/46\/005","journal-title":"J Phys Condens Matter"},{"issue":"4","key":"4370_CR32","doi-asserted-by":"publisher","first-page":"609","DOI":"10.1016\/j.commatsci.2006.04.003","volume":"38","author":"D Heciri","year":"2007","unstructured":"Heciri D, Beldi L, Drablia S, Meradji H, Derradji NE, Belkhir H, Bouhafs B (2007) First-principles elastic constants and electronic structure of beryllium chalcogenides BeS, BeSe and BeTe. Comput Mater Sci 38(4):609\u2013617. https:\/\/doi.org\/10.1016\/j.commatsci.2006.04.003","journal-title":"Comput Mater Sci"},{"issue":"3","key":"4370_CR33","doi-asserted-by":"publisher","first-page":"035704","DOI":"10.1088\/0031-8949\/84\/03\/035704","volume":"84","author":"N Munjal","year":"2011","unstructured":"Munjal N, Sharma V, Sharma G, Vyas V, Sharma BK, Lowther JE (2011) Ab-initiostudy of the electronic and elastic properties of beryllium chalcogenides BeX (X=S, Se and Te). Phys Scr 84(3):035704. https:\/\/doi.org\/10.1088\/0031-8949\/84\/03\/035704","journal-title":"Phys Scr"},{"key":"4370_CR34","doi-asserted-by":"publisher","first-page":"16","DOI":"10.1016\/j.jallcom.2013.01.144","volume":"561","author":"L Guo","year":"2013","unstructured":"Guo L, Hu G, Zhang S, Feng W, Zhang Z (2013) Structural, elastic, electronic and optical properties of beryllium chalcogenides BeX (X=S, Se, Te) with zinc-blende structure. J Alloys Compd 561:16\u201322. https:\/\/doi.org\/10.1016\/j.jallcom.2013.01.144","journal-title":"J Alloys Compd"},{"key":"4370_CR35","doi-asserted-by":"publisher","first-page":"35","DOI":"10.1016\/j.solidstatesciences.2013.12.009","volume":"28","author":"Y Yu","year":"2014","unstructured":"Yu Y, Liu D, Chen J, Ji J, Long J (2014) First-principles investigations on structural, electronic and elastic properties of BeSe under high pressure. Solid State Sci 28:35\u201340. https:\/\/doi.org\/10.1016\/j.solidstatesciences.2013.12.009","journal-title":"Solid State Sci"},{"issue":"11","key":"4370_CR36","doi-asserted-by":"publisher","first-page":"1411","DOI":"10.1134\/s1063782614110244","volume":"48","author":"DP Rai","year":"2014","unstructured":"Rai DP, Ghimire MP, Thapa RK (2014) A DFT study of BeX (X = S, se, Te) semiconductor: modified Becke Johnson (mBJ) potential. Semiconductors 48(11):1411\u20131422. https:\/\/doi.org\/10.1134\/s1063782614110244","journal-title":"Semiconductors"},{"key":"4370_CR37","doi-asserted-by":"publisher","first-page":"304","DOI":"10.1016\/j.jallcom.2014.10.151","volume":"623","author":"X Ji","year":"2015","unstructured":"Ji X, Yu Y, Ji J, Long J, Chen J, Liu D (2015) Theoretical studies of the pressure-induced phase transition and elastic properties of BeS. J Alloys Compd 623:304\u2013310. https:\/\/doi.org\/10.1016\/j.jallcom.2014.10.151","journal-title":"J Alloys Compd"},{"issue":"10","key":"4370_CR38","doi-asserted-by":"publisher","first-page":"105701","DOI":"10.1088\/1402-4896\/aa842e","volume":"92","author":"S Drablia","year":"2017","unstructured":"Drablia S, Boukhris N, Boulechfar R, Meradji H, Ghemid S, Ahmed R, Bin Omran S, El Haj Hassan F, Khenata R (2017) Ab initio calculations of the structural, electronic, thermodynamic and thermal properties of BaSe1\u2212xTex alloys. Phys Scr 92(10):105701\u2013105709. https:\/\/doi.org\/10.1088\/1402-4896\/aa842e","journal-title":"Phys Scr"},{"issue":"4","key":"4370_CR39","doi-asserted-by":"publisher","first-page":"879","DOI":"10.1515\/msp-2015-0108","volume":"33","author":"S Chelli","year":"2015","unstructured":"Chelli S, Touam S, Hamioud L, Meradji H, Ghemid S, El Haj HF (2015) Ab-initio study of structural, elastic, electronic and thermodynamic properties of BaxSr1\u2212xS ternary alloys. Mater Sci Pol 33(4):879\u2013886. https:\/\/doi.org\/10.1515\/msp-2015-0108","journal-title":"Mater Sci Pol"},{"issue":"4","key":"4370_CR40","doi-asserted-by":"publisher","first-page":"1450041","DOI":"10.1142\/s0217979214500416","volume":"28","author":"S Chelli","year":"2014","unstructured":"Chelli S, Meradji H, Amara Korba S, Ghemid S, El Haj HF (2014) First principles calculations of structural, electronic, thermodynamic and thermal properties of BaxSr1\u2212xTe ternary alloys. Int J Mod Phys B 28(4):1450041\u20131450058. https:\/\/doi.org\/10.1142\/s0217979214500416","journal-title":"Int J Mod Phys B"},{"issue":"6","key":"4370_CR41","doi-asserted-by":"publisher","first-page":"1296","DOI":"10.1002\/pssb.200541481","volume":"243","author":"H Baaziz","year":"2006","unstructured":"Baaziz H, Charifi Z, El Haj Hassan F, Hashemifar SJ, Akbarzadeh H (2006) FP-LAPW investigations of Zn1\u2013xBexS, Zn1\u2013xBexSe and Zn1\u2013xBexTe ternary alloys. Phys Status Solidi B 243(6):1296\u20131305. https:\/\/doi.org\/10.1002\/pssb.200541481","journal-title":"Phys Status Solidi B"},{"key":"4370_CR42","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1155\/2014\/286393","volume":"2014","author":"D Bensaid","year":"2014","unstructured":"Bensaid D, Ameri M, Benseddik N, Mir A, Bouzouira NE, Benzoudji F (2014) Band gap engineering of Cd1-xBexSe alloys. Int J Met 2014:1\u20137. https:\/\/doi.org\/10.1155\/2014\/286393","journal-title":"Int J Met"},{"issue":"1","key":"4370_CR43","doi-asserted-by":"publisher","first-page":"016101","DOI":"10.1088\/1674-1056\/27\/1\/016101","volume":"27","author":"B Sabir","year":"2018","unstructured":"Sabir B, Noor NA, Rashid M, Din FU, Ramay SM, Mahmood A (2018) Bandgap engineering to tune the optical properties of Bex Mg1\u2212x X (X = S, Se, Te) alloys. Chin Phys B 27(1):016101\u2013016110. https:\/\/doi.org\/10.1088\/1674-1056\/27\/1\/016101","journal-title":"Chin Phys B"},{"key":"4370_CR44","doi-asserted-by":"publisher","first-page":"195134","DOI":"10.1103\/PhysRevB.64.195134","volume":"64","author":"GKH Madsen","year":"2001","unstructured":"Madsen GKH, Blaha P, Schwarz K, Sj\u00f6stedt E, Nordstr\u00f6m L (2001) Efficient linearization of the augmented plane-wave method. Phys Rev B 64:195134\u2013195144. https:\/\/doi.org\/10.1103\/PhysRevB.64.195134","journal-title":"Phys Rev B"},{"issue":"1\u20132","key":"4370_CR45","doi-asserted-by":"publisher","first-page":"71","DOI":"10.1016\/S0010-4655(02)00206-0","volume":"147","author":"K Schwarz","year":"2002","unstructured":"Schwarz K, Blaha P, Madsen GKH (2002) Electronic structure calculations of solids using the Wien2k package for material sciences. Comput Phys Commun 147(1\u20132):71\u201376. https:\/\/doi.org\/10.1016\/S0010-4655(02)00206-0","journal-title":"Comput Phys Commun"},{"issue":"3B","key":"4370_CR46","doi-asserted-by":"publisher","first-page":"B864","DOI":"10.1103\/PhysRev.136.B864","volume":"136","author":"P Hohenberg","year":"1964","unstructured":"Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136(3B):B864\u2013B871. https:\/\/doi.org\/10.1103\/PhysRev.136.B864","journal-title":"Phys Rev"},{"issue":"4A","key":"4370_CR47","doi-asserted-by":"publisher","first-page":"A1133","DOI":"10.1103\/PhysRev.140.A1133","volume":"140","author":"W Kohn","year":"1965","unstructured":"Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects. Phys Rev 140(4A):A1133\u2013A1138. https:\/\/doi.org\/10.1103\/PhysRev.140.A1133","journal-title":"Phys Rev"},{"key":"4370_CR48","unstructured":"Blaha P, Schwarz K, Madsen GKH, Kvasnicka D, Luitz J (2001) WIEN2K: an augmented plane wave plus local orbitals program for calculating crystal properties, Vienna"},{"issue":"23","key":"4370_CR49","doi-asserted-by":"publisher","first-page":"235116","DOI":"10.1103\/PhysRevB.73.235116","volume":"73","author":"Z Wu","year":"2006","unstructured":"Wu Z, Cohen RE (2006) More accurate generalized gradient approximation for solids. Phys Rev B 73(23):235116\u2013235122. https:\/\/doi.org\/10.1103\/PhysRevB.73.235116","journal-title":"Phys Rev B"},{"issue":"22","key":"4370_CR50","doi-asserted-by":"publisher","first-page":"226401","DOI":"10.1103\/PhysRevLett.102.226401","volume":"102","author":"F Tran","year":"2009","unstructured":"Tran F, Blaha P (2009) Accurate band gaps of semiconductors and insulators with semi local exchange-correlation potential. Phys Rev Lett 102(22):226401\u2013226405. https:\/\/doi.org\/10.1103\/PhysRevLett.102.226401","journal-title":"Phys Rev Lett"},{"issue":"2","key":"4370_CR51","doi-asserted-by":"publisher","first-page":"367","DOI":"10.1016\/j.cjph.2017.02.002","volume":"55","author":"B Amimour","year":"2017","unstructured":"Amimour B, Slimani M, Sifi C, Kh\u00e9missi R, Meradji H, Ghemid S, Omran SB, Khenata R (2017) Computational investigations of the band structure and thermodynamic properties of calcium-doped BaS using the FP-LAPW approach. Chin J Phys 55(2):367\u2013377. https:\/\/doi.org\/10.1016\/j.cjph.2017.02.002","journal-title":"Chin J Phys"},{"key":"4370_CR52","doi-asserted-by":"publisher","first-page":"295","DOI":"10.1016\/j.matchemphys.2017.06.057","volume":"199","author":"R Bhattacharjee","year":"2017","unstructured":"Bhattacharjee R, Chattopadhyaya S (2017) Effects of barium (Ba) doping on structural, electronic and optical properties of binary strontium chalcogenide semiconductor compounds -a theoretical investigation using DFT based FP-LAPW approach. Mater Chem Phys 199:295\u2013312. https:\/\/doi.org\/10.1016\/j.matchemphys.2017.06.057","journal-title":"Mater Chem Phys"},{"issue":"16","key":"4370_CR53","doi-asserted-by":"publisher","first-page":"2107","DOI":"10.1016\/j.physb.2008.11.201","volume":"404","author":"Z Feng","year":"2009","unstructured":"Feng Z, Hu H, Cui S, Wang W (2009) Electronic structure calculations for BaSxSe1-x alloys. Physica B 404(16):2107\u20132110. https:\/\/doi.org\/10.1016\/j.physb.2008.11.201","journal-title":"Physica B"},{"issue":"9","key":"4370_CR54","doi-asserted-by":"publisher","first-page":"612","DOI":"10.4236\/msa.2012.39088","volume":"3","author":"M Ameri","year":"2012","unstructured":"Ameri M, Touia A, Khachai H, Mahdjoub Z, Chekroun MZ, Slamani A (2012) Ab initio study of structural and electronic properties of barium chalcogenide alloys. Mater Sci Appl 3(9):612\u2013618. https:\/\/doi.org\/10.4236\/msa.2012.39088","journal-title":"Mater Sci Appl"},{"key":"4370_CR55","doi-asserted-by":"publisher","first-page":"1640","DOI":"10.1007\/s10765-015-1908-1","volume":"36","author":"I Benkaddour","year":"2015","unstructured":"Benkaddour I, Khachai H, Chiker F, Benosman N, Benkaddour Y, Murtaza G, Omran SB, Khenata R (2015) Ab initio study of the structural, electronic, and thermal properties of BaS1\u2212xTex alloy. Int J Thermophys 36:1640\u20131653. https:\/\/doi.org\/10.1007\/s10765-015-1908-1","journal-title":"Int J Thermophys"},{"key":"4370_CR56","doi-asserted-by":"publisher","first-page":"242","DOI":"10.1016\/j.jpcs.2018.03.013","volume":"118","author":"KL Wang","year":"2018","unstructured":"Wang KL, Gao SP (2018) Phonon dispersions, band structures, and dielectric functions of BeO and BeS polymorphs. J Phys Chem Solids 118:242\u2013247. https:\/\/doi.org\/10.1016\/j.jpcs.2018.03.013","journal-title":"J Phys Chem Solids"},{"key":"4370_CR57","doi-asserted-by":"publisher","unstructured":"Rached D, Rabah M, Benkhettou N, Khenata R, Soudini B, Douri YA, Baltache H (2006) First-principle study of structural, electronic and elastic properties of beryllium chalcogenides BeS, BeSe and BeTe. Comput Mater Sci 37(3):292\u2013299. https:\/\/doi.org\/10.1016\/j.commatsci.2005.08.005","DOI":"10.1016\/j.commatsci.2005.08.005"},{"key":"4370_CR58","doi-asserted-by":"publisher","unstructured":"Laref S, Laref A (2012) Thermal properties of BeX (X = S, Se and Te) compounds from ab initio quasi-harmonic method. Comput Mater Sci 51(1):135\u2013140. https:\/\/doi.org\/10.1016\/j.commatsci.2011.07.016","DOI":"10.1016\/j.commatsci.2011.07.016"},{"key":"4370_CR59","doi-asserted-by":"publisher","unstructured":"Dabhi S, Mankad V, Prafulla KJ (2014) A first principles study of phase stability, bonding, electronic and lattice dynamical properties of beryllium chalcogenides at high pressure. J Alloys Compd 617:905\u2013914. https:\/\/doi.org\/10.1016\/j.jallcom.2014.08.035","DOI":"10.1016\/j.jallcom.2014.08.035"},{"key":"4370_CR60","doi-asserted-by":"publisher","unstructured":"Ali R, Mohammad S, Ullah H, Khan SA, Uddin H, Khan M, Khan NU (2013) The structural, electronic and optical response of IIA\u2013VIA compounds through the modified Becke\u2013Johnson potential. Physica B 410(1):93\u201398. https:\/\/doi.org\/10.1016\/j.physb.2012.09.050","DOI":"10.1016\/j.physb.2012.09.050"},{"key":"4370_CR61","doi-asserted-by":"publisher","unstructured":"Zhang X, Ying C, Shi G, Li Z (2011) A first-principles study on the structural, lattice dynamical and thermodynamic properties of beryllium chalcogenides. Physica B 406(24):4666\u20134670. https:\/\/doi.org\/10.1016\/j.physb.2011.09.056","DOI":"10.1016\/j.physb.2011.09.056"},{"key":"4370_CR62","doi-asserted-by":"publisher","unstructured":"Khenata R, Bouhemadou A, Hichour M, Baltache H, Rached D, R\u00e9rat M (2006) Elastic and optical properties of BeS, BeSe and BeTe under pressure. Solid State Electron 50(7\u20138):1382\u20131388. https:\/\/doi.org\/10.1016\/j.sse.2006.06.019","DOI":"10.1016\/j.sse.2006.06.019"},{"key":"4370_CR63","doi-asserted-by":"publisher","first-page":"067205","DOI":"10.1103\/physrevlett.97.067205","volume":"97","author":"B Fluegel","year":"2006","unstructured":"Fluegel B, Francoeur S, Mascarenhas A, Tixier S, Young EC, Tiedje T (2006) Giant spin-orbit bowing in GaAs1\u2212xBix. Phys Rev Lett 97:067205\u2013067205. https:\/\/doi.org\/10.1103\/physrevlett.97.067205","journal-title":"Phys Rev Lett"},{"issue":"15","key":"4370_CR64","doi-asserted-by":"publisher","first-page":"155201","DOI":"10.1103\/physrevb.71.155201","volume":"71","author":"Y Zhang","year":"2005","unstructured":"Zhang Y, Mascarenhas A, Wang LW (2005) Similar and dissimilar aspects of III\u2212V semiconductors containing Bi versus N. Phys Rev B Matt 71(15):155201\u2013155205. https:\/\/doi.org\/10.1103\/physrevb.71.155201","journal-title":"Phys Rev B Matt"},{"key":"4370_CR65","doi-asserted-by":"publisher","unstructured":"Dalven R (1973) Empirical relation between energy gap and lattice constant in cubic semiconductors. Phys Rev B 8(12):6033\u20136034. https:\/\/doi.org\/10.1103\/PhysRevB.8.6033","DOI":"10.1103\/PhysRevB.8.6033"},{"key":"4370_CR66","doi-asserted-by":"publisher","unstructured":"Carlsson AE, Wilkins JW (1984) Band-overlap metallization of BaS, BaSe, and BaTe. PhysRev B 29(10):5836\u20135839. https:\/\/doi.org\/10.1103\/PhysRevB.29.5836","DOI":"10.1103\/PhysRevB.29.5836"},{"key":"4370_CR67","unstructured":"Fox M (2002) Optical properties of solids. Oxford University Press, Oxford"},{"key":"4370_CR68","doi-asserted-by":"publisher","unstructured":"Ambrosch DA, Sofo JO (2006) Linear optical properties of solids within the full-potential linearized augmented planewave method. Comput Phys Commun 175(1):1\u201314. https:\/\/doi.org\/10.1016\/j.cpc.2006.03.005","DOI":"10.1016\/j.cpc.2006.03.005"},{"key":"4370_CR69","unstructured":"Harbeke G (1972) In optical properties of solids. In: Abel\u00e8s F (ed) North-Holland, Amsterdam"},{"key":"4370_CR70","doi-asserted-by":"publisher","unstructured":"Lines ME (1990) Bond-orbital theory of linear and nonlinear electronic response in ionic crystals. I Linear response. Phys Rev B 41(6):3372\u20133382. https:\/\/doi.org\/10.1103\/PhysRevB.41.3372","DOI":"10.1103\/PhysRevB.41.3372"},{"key":"4370_CR71","doi-asserted-by":"publisher","unstructured":"Drofenik M, A\u017eman A (1972) The dynamic ionic charge of NaCl type crystals CaS, SrS. BaS J Phys Chem Solids 33(3):761\u2013763. https:\/\/doi.org\/10.1016\/0022-3697(72)90087-X","DOI":"10.1016\/0022-3697(72)90087-X"},{"issue":"2","key":"4370_CR72","doi-asserted-by":"publisher","first-page":"562","DOI":"10.1016\/j.optcom.2006.05.018","volume":"266","author":"M Dadsetani","year":"2006","unstructured":"Dadsetani M, Pourghazi A (2006) The dielectric constant of barium mono-chalcogenides and their improved band gap results. Opt Commun 266(2):562\u2013564. https:\/\/doi.org\/10.1016\/j.optcom.2006.05.018","journal-title":"Opt Commun"},{"key":"4370_CR73","doi-asserted-by":"publisher","unstructured":"Debnath B, Debbarma M, Ghosh D, Chanda S, Bhattacharjee R, Chattopadhyaya S (2019) Optoelectronic properties of CaxBa1-xX (X=S, Se and Te) alloys: a first principles investigation employing modified Becke-Johnson (mBJ) functional. Int. J. Mod Phys B 33:1950042\u20131950079. https:\/\/doi.org\/10.1142\/S0217979219500425","DOI":"10.1142\/S0217979219500425"},{"key":"4370_CR74","doi-asserted-by":"publisher","unstructured":"Sifi C, Meradji H, Silmani M, Labidi S, Ghemid S, Hanneche EB, El Haj HF (2009) First principle calculations of structural, electronic, thermodynamic and optical properties of Pb1\u2212xCaxS, Pb1\u2212xCaxSe and Pb1\u2212xCaxTe ternary alloys. J Phys Condens Matter 21(19):195401\u2013195050. https:\/\/doi.org\/10.1088\/0953-8984\/21\/19\/195401","DOI":"10.1088\/0953-8984\/21\/19\/195401"},{"key":"4370_CR75","doi-asserted-by":"publisher","unstructured":"Herv\u00e9 PJL, Vandamme LKJ (1995) Empirical temperature dependence of the refractive index of semiconductors. J Appl Phys 77(10):5476\u20135477. https:\/\/doi.org\/10.1063\/1.359248","DOI":"10.1063\/1.359248"},{"key":"4370_CR76","doi-asserted-by":"publisher","unstructured":"Othman M, Kasap E, Korozlu N (2010) Ab-initio investigation of structural, electronic and optical properties of InxGa1-xAs, GaAs1-yPy ternary and InxGa1-xAs1-yPy quaternary semiconductor alloys. J Alloys Compd 496(1\u20132):226\u2013233. https:\/\/doi.org\/10.1016\/j.jallcom.2009.12.109","DOI":"10.1016\/j.jallcom.2009.12.109"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-020-04370-z.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-020-04370-z\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-020-04370-z.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,5,20]],"date-time":"2021-05-20T23:39:29Z","timestamp":1621553969000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s00894-020-04370-z"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,5,21]]},"references-count":76,"journal-issue":{"issue":"6","published-print":{"date-parts":[[2020,6]]}},"alternative-id":["4370"],"URL":"https:\/\/doi.org\/10.1007\/s00894-020-04370-z","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,5,21]]},"assertion":[{"value":"3 October 2019","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"30 March 2020","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"21 May 2020","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}}],"article-number":"147"}}