{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,13]],"date-time":"2026-01-13T22:54:01Z","timestamp":1768344841256,"version":"3.49.0"},"reference-count":44,"publisher":"MDPI AG","issue":"2","license":[{"start":{"date-parts":[[2023,2,17]],"date-time":"2023-02-17T00:00:00Z","timestamp":1676592000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Cheikh Anta Diop University (UCAD) in Dakar, Senegal","award":["DE-NA0003679"],"award-info":[{"award-number":["DE-NA0003679"]}]},{"name":"Cheikh Anta Diop University (UCAD) in Dakar, Senegal","award":["1503226DE"],"award-info":[{"award-number":["1503226DE"]}]},{"name":"US Fulbright Fellowship Program","award":["DE-NA0003679"],"award-info":[{"award-number":["DE-NA0003679"]}]},{"name":"US Fulbright Fellowship Program","award":["1503226DE"],"award-info":[{"award-number":["1503226DE"]}]},{"name":"US Department of Energy (DOE)","award":["DE-NA0003679"],"award-info":[{"award-number":["DE-NA0003679"]}]},{"name":"US Department of Energy (DOE)","award":["1503226DE"],"award-info":[{"award-number":["1503226DE"]}]},{"name":"National Nuclear Security Administration (NNSA)","award":["DE-NA0003679"],"award-info":[{"award-number":["DE-NA0003679"]}]},{"name":"National Nuclear Security Administration (NNSA)","award":["1503226DE"],"award-info":[{"award-number":["1503226DE"]}]},{"name":"National Science Foundation","award":["DE-NA0003679"],"award-info":[{"award-number":["DE-NA0003679"]}]},{"name":"National Science Foundation","award":["1503226DE"],"award-info":[{"award-number":["1503226DE"]}]},{"name":"LaSPACE","award":["DE-NA0003679"],"award-info":[{"award-number":["DE-NA0003679"]}]},{"name":"LaSPACE","award":["1503226DE"],"award-info":[{"award-number":["1503226DE"]}]},{"name":"LONI-SUBR","award":["DE-NA0003679"],"award-info":[{"award-number":["DE-NA0003679"]}]},{"name":"LONI-SUBR","award":["1503226DE"],"award-info":[{"award-number":["1503226DE"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Computation"],"abstract":"<jats:p>We present results from ab initio, self-consistent calculations of electronic, transport, and bulk properties of cubic magnesium silicide (Mg2Si). We employed a local density approximation (LDA) potential to perform the computation, following the Bagayoko, Zhao, and Williams (BZW) method, as improved by Ekuma and Franklin (BZW-EF). The BZW-EF method guarantees the attainment of the ground state as well as the avoidance of over-complete basis sets. The ground state electronic energies, total and partial densities of states, effective masses, and the bulk modulus are investigated. As per the calculated band structures, cubic Mg2Si has an indirect band gap of 0.896 eV, from \u0393 to X, for the room temperature experimental lattice constant of 6.338 \u00c5. This is in reasonable agreement with the experimental value of 0.8 eV, unlike previous ab initio DFT results of 0.5 eV or less. The predicted zero temperature band gap of 0.965 eV, from \u0393 to X, is obtained for the computationally determined equilibrium lattice constant of 6.218 \u00c5. The calculated value of the bulk modulus of Mg2Si is 58.58 GPa, in excellent agreement with the experimental value of 57.03 \u00b1 2 GPa.<\/jats:p>","DOI":"10.3390\/computation11020040","type":"journal-article","created":{"date-parts":[[2023,2,20]],"date-time":"2023-02-20T03:56:07Z","timestamp":1676865367000},"page":"40","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["First-Principles Investigation of Electronic and Related Properties of Cubic Magnesium Silicide (Mg2Si)"],"prefix":"10.3390","volume":"11","author":[{"given":"All\u00e9","family":"Dioum","sequence":"first","affiliation":[{"name":"Department of Physics, Material and Composite Systems and Applications (MASCA), Cheikh Anta Diop University (UCAD), Dakar BP 5005, Senegal"}]},{"given":"Yacouba I.","family":"Diakit\u00e9","sequence":"additional","affiliation":[{"name":"Department of Studies and Research (DSR) in Physics, Center of Calculation, Modeling and Simulation (CCMS), College of Sciences and Techniques (CST), University of Sciences, Techniques, and Technologies of Bamako, Bamako BP 3206, Mali"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0566-6349","authenticated-orcid":false,"given":"Yuiry","family":"Malozovsky","sequence":"additional","affiliation":[{"name":"Department of Mathematics and Physics, Southern University and A&M College, Baton Rouge, LA 70813, USA"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3403-2815","authenticated-orcid":false,"given":"Blaise Awola","family":"Ayirizia","sequence":"additional","affiliation":[{"name":"Computational Science Program, College of Science, University of Texas, El Paso, TX 79902, USA"}]},{"given":"Aboubaker Chedikh","family":"Beye","sequence":"additional","affiliation":[{"name":"Department of Physics, Material and Composite Systems and Applications (MASCA), Cheikh Anta Diop University (UCAD), Dakar BP 5005, Senegal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4357-0663","authenticated-orcid":false,"given":"Diola","family":"Bagayoko","sequence":"additional","affiliation":[{"name":"Department of Mathematics and Physics, Southern University and A&M College, Baton Rouge, LA 70813, USA"}]}],"member":"1968","published-online":{"date-parts":[[2023,2,17]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1353","DOI":"10.1103\/PhysRev.178.1353","article-title":"Optical Properties of Mg2Si, Mg2Ge, and Mg2Sn from 0.6 to 11.0 eV at 77 \u00b0K","volume":"178","author":"Scouler","year":"1969","journal-title":"Phys. Rev."},{"key":"ref_2","doi-asserted-by":"crossref","unstructured":"Borisenko, V.E. (2000). Semi-conducting Silicides. Springer Series in Material Science, Springer.","DOI":"10.1007\/978-3-642-59649-0"},{"key":"ref_3","first-page":"1909","article-title":"Semiconducting Properties ofMg2Si Single Crystals","volume":"1957","author":"Morris","year":"1957","journal-title":"Phys. Rev."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"045207","DOI":"10.1103\/PhysRevB.74.045207","article-title":"Highly effectiveMg2Si1\u2212xSnxthermoelectrics","volume":"74","author":"Zaitsev","year":"2006","journal-title":"Phys. Rev. B"},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"697","DOI":"10.1002\/pssb.19670230231","article-title":"Pressure Coefficient of the Band Gap in Mg2Si, Mg2Ge, and Mg2Sn","volume":"23","author":"Stella","year":"1967","journal-title":"Phys. Status Solidi (b)"},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"1785","DOI":"10.1007\/s11664-012-2024-7","article-title":"Modeling of Thermoelectric Properties of Magnesium Silicide (Mg2Si)","volume":"41","author":"Satyala","year":"2012","journal-title":"J. Electron. Mater."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"063723","DOI":"10.1063\/1.3642965","article-title":"Optoelectronic properties of Mg2Si semiconducting layers with high absorption coefficients","volume":"110","author":"Kato","year":"2011","journal-title":"J. Appl. Phys."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"2504","DOI":"10.1103\/PhysRevB.3.2504","article-title":"Raman Scattering in Mg2Si, Mg2Ge, and Mg2Sn","volume":"3","author":"Buchenauer","year":"1971","journal-title":"Phys. Rev. B"},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"905","DOI":"10.1103\/PhysRev.176.905","article-title":"Electroreflectance Measurements on Mg2Si, Mg2Ge, and Mg2Sn","volume":"176","author":"Vazquez","year":"1968","journal-title":"Phys. Rev."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"K209","DOI":"10.1002\/pssb.2220490273","article-title":"Reflectivity spectra and energy band structure of Mg2X crystals","volume":"209","author":"Sobolev","year":"1972","journal-title":"Phys. Status Solidi (b)"},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"2559","DOI":"10.1103\/PhysRevB.14.2559","article-title":"Valence bands of theMg2X (X = Si, Ge, Sn ssemiconducting compounds","volume":"14","author":"Tejeda","year":"1976","journal-title":"Phys. Rev. B"},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"2248","DOI":"10.1103\/PhysRev.130.2248","article-title":"Infrared Reflectivities of Magnesium Silicide, Germanide, and Stannide","volume":"130","author":"McWilliams","year":"1963","journal-title":"Phys. Rev."},{"key":"ref_13","first-page":"28","article-title":"Die Verteilung der Valenzelektronen im Mg2Si","volume":"129","author":"Panke","year":"1969","journal-title":"Z. F\u00fcr Krist.-Cryst. Mater."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"601","DOI":"10.1016\/0022-3697(62)90519-X","article-title":"Seebeck effect in Mg2Si single crystals","volume":"23","author":"Heller","year":"1962","journal-title":"J. Phys. Chem. Solids"},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"1067","DOI":"10.1016\/S0031-8914(54)80236-9","article-title":"Elektrische Eigenschaften Der Intermetallischen Verbindungen Mg2Si, Mg2Ge, Mg2Sn Und Mg2Pb","volume":"20","author":"Busch","year":"1954","journal-title":"Physica"},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"122","DOI":"10.1016\/0022-3697(61)90142-1","article-title":"Infrared absorption in magnesium silicide and magnesium germanide","volume":"20","author":"Koenig","year":"1961","journal-title":"J. Phys. Chem. Solids"},{"key":"ref_17","first-page":"692","article-title":"First principles study of electronic, elastic and lattice dynamical properties of Mg2X (X = Si, Ge and Sn) compounds","volume":"49","author":"Pandit","year":"2011","journal-title":"Indian J. Pure Appl. Phys."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"17138","DOI":"10.1103\/PhysRevB.48.17138","article-title":"Structural, bonding, and electronic properties of IIA-IV antifluorite compounds","volume":"48","author":"Corkill","year":"1993","journal-title":"Phys. Rev. B"},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"847","DOI":"10.1016\/j.commatsci.2010.10.020","article-title":"Electronic properties of the Mg2Si thermoelectric material investigated by linear-response density-functional theory","volume":"50","author":"Boulet","year":"2011","journal-title":"Comput. Mater. Sci."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"257","DOI":"10.1016\/S0925-8388(03)00037-9","article-title":"Electronic structures of semiconducting alkaline-earth metal silicides","volume":"358","author":"Imai","year":"2003","journal-title":"J. Alloy. Compd."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"0332021","DOI":"10.1103\/PhysRevB.64.033202","article-title":"Electron-hole excitations inMg2SiandMg2Gecompounds","volume":"64","author":"Arnaud","year":"2001","journal-title":"Phys. Rev. B"},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"1360","DOI":"10.1007\/s11664-009-0735-1","article-title":"Thermoelectric Properties and Electronic Structure of Bi- and Ag-Doped Mg2Si1\u2212x Ge x Compounds","volume":"38","author":"Mars","year":"2009","journal-title":"J. Electron. Mater."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"1358","DOI":"10.1103\/PhysRev.178.1358","article-title":"Electronic Structure and Optical Properties of Mg2Si, Mg2Ge, and Mg2Sn","volume":"178","author":"Cohen","year":"1969","journal-title":"Phys. Rev."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"697","DOI":"10.1002\/pssb.19700420224","article-title":"Pseudopotential band structures of Mg2Si, Mg2Ge, Mg2Sn, and of the solid solution Mg2(Ge, Sn)","volume":"42","author":"Aymerich","year":"1970","journal-title":"Phys. Status Solidi (b)"},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"8","DOI":"10.1016\/j.intermet.2014.02.002","article-title":"Electronic and transport properties of Mg2Si under isotropic strains","volume":"50","author":"Balout","year":"2014","journal-title":"Intermetallics"},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"496","DOI":"10.1134\/1.1478538","article-title":"Band structure of Mg2Si and Mg2Ge semiconducting compounds with a strained crystal lattice","volume":"36","author":"Krivosheeva","year":"2002","journal-title":"Semiconductors"},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"102","DOI":"10.4028\/www.scientific.net\/MSF.689.102","article-title":"First-Principle Study of Electronic Structures of Y-Doped Mg2Si","volume":"689","author":"Fan","year":"2011","journal-title":"Mater. Sci. Forum"},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"134","DOI":"10.1016\/j.phpro.2011.01.022","article-title":"First-principles calculations on the electronic structure and optical properties of Mg2Si epitaxial on Si (111)","volume":"11","author":"Chen","year":"2011","journal-title":"Phys. Procedia"},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"144","DOI":"10.3938\/jkps.75.144","article-title":"Hybrid-Functional and Quasi-Particle Calculations of Band Structures of Mg2Si, Mg2Ge, and Mg2Sn","volume":"75","author":"Ryu","year":"2019","journal-title":"J. Korean Phys. Soc."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"1433","DOI":"10.1103\/PhysRevB.20.1433","article-title":"Electronic structure of a Ti (0001) film","volume":"20","author":"Feibelman","year":"1979","journal-title":"Phys. Rev. B"},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"1109","DOI":"10.1103\/PhysRevB.25.1109","article-title":"Total-energy calculations for Si with a first-principles linear-combination-of-atomic-orbitals method","volume":"25","author":"Harmon","year":"1982","journal-title":"Phys. Rev. B"},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"729","DOI":"10.1016\/j.jpcs.2013.01.013","article-title":"Density functional theory description of electronic properties of wurtzite zinc oxide","volume":"74","author":"Franklin","year":"2013","journal-title":"J. Phys. Chem. Solids"},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"4297","DOI":"10.1063\/1.1790064","article-title":"Predictions of electronic, structural, and elastic properties of cubic InN","volume":"96","author":"Bagayoko","year":"2004","journal-title":"J. Appl. Phys."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"5645","DOI":"10.1088\/0953-8984\/10\/25\/014","article-title":"Ab initio calculations of the electronic structure and optical properties of ferroelectric tetragonal","volume":"10","author":"Bagayoko","year":"1998","journal-title":"J. Phys. Condens. Matter"},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"319","DOI":"10.1139\/P11-023","article-title":"Local density approximation description of electronic properties of wurtzite cadmium sulfide (w-CdS)","volume":"89","author":"Ekuma","year":"2011","journal-title":"Can. J. Phys."},{"key":"ref_36","first-page":"401","article-title":"Ab-Initio Self-Consistent Density Functional Theory Description of Rock-Salt Magnesium Selenide (MgSe)","volume":"11","author":"Ayirizia","year":"2020","journal-title":"Mater. Sci. Appl."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"911","DOI":"10.4236\/jmp.2016.79083","article-title":"Understanding the Relativistic Generalization of Density Functional Theory (DFT) and Completing It in Practice","volume":"07","author":"Bagayoko","year":"2016","journal-title":"J. Mod. Phys."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"127104","DOI":"10.1063\/1.4903408","article-title":"Understanding density functional theory (DFT) and completing it in practice","volume":"4","author":"Bagayoko","year":"2014","journal-title":"AIP Adv."},{"key":"ref_39","unstructured":"Bagayoko, D. (2014, January 3\u20138). Comprendre La Th\u00e9orie De La Fonctionnelle De La Densit\u00e9 Et La Completer Dans La Pratique. Proceedings of the Malian Symposium of Applied Sciences (MSAS), Bamako, Mali."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"566","DOI":"10.1103\/PhysRevLett.45.566","article-title":"Ground State of the Electron Gas by a Stochastic Method","volume":"45","author":"Ceperley","year":"1980","journal-title":"Phys. Rev. Lett."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"1200","DOI":"10.1139\/p80-159","article-title":"Accurate spin-dependent electron liquid correlation energies for local spin density calculations: A critical analysis","volume":"58","author":"Vosko","year":"1980","journal-title":"Can. J. Phys."},{"key":"ref_42","doi-asserted-by":"crossref","unstructured":"Diakite, Y.I., Malozovsky, Y., Bamba, C.O., Franklin, L., and Bagayoko, D. (2022). First Principle Calculation of Accurate Electronic and Related Properties of Zinc Blende Indium Arsenide (zb-InAs). Materials, 15.","DOI":"10.3390\/ma15103690"},{"key":"ref_43","doi-asserted-by":"crossref","unstructured":"Ayirizia, B.A., Brumfield, J.S., Malozovsky, Y., and Bagayoko, D. (2021). Ground State Properties of the Wide Band Gap Semiconductor Beryllium Sulfide (BeS). Materials, 14.","DOI":"10.3390\/ma14206128"},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"689","DOI":"10.1016\/j.ssc.2009.02.018","article-title":"In situ X-ray observation of phase transitions in Mg2Si under high pressure","volume":"149","author":"Hao","year":"2009","journal-title":"Solid State Commun."}],"container-title":["Computation"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/2079-3197\/11\/2\/40\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,10]],"date-time":"2025-10-10T18:39:31Z","timestamp":1760121571000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/2079-3197\/11\/2\/40"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,2,17]]},"references-count":44,"journal-issue":{"issue":"2","published-online":{"date-parts":[[2023,2]]}},"alternative-id":["computation11020040"],"URL":"https:\/\/doi.org\/10.3390\/computation11020040","relation":{},"ISSN":["2079-3197"],"issn-type":[{"value":"2079-3197","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,2,17]]}}}