{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,24]],"date-time":"2025-10-24T12:33:36Z","timestamp":1761309216499,"version":"build-2065373602"},"reference-count":38,"publisher":"MDPI AG","issue":"1","license":[{"start":{"date-parts":[[2014,3,21]],"date-time":"2014-03-21T00:00:00Z","timestamp":1395360000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/3.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Computation"],"abstract":"<jats:p>The research based on density functional theory was carried out using generalized gradient approximation (GGA) for full-structural optimization and the addition of the correlation effect (GGA + U (Coulomb parameter)) in a double perovskite structure, A2BB\u2019O6. According to the similar valance electrons between IIA(s2) and IVA(p2), IVA group elements instead of alkaline-earth elements settled on the A-site ion position with fixed BB' combinations as CrM (M = Mo, Re and W). The ferrimagnetic half-metallic (HM-FiM) properties can be attributed to the p-d hybridization between the Crd-Mp and the double exchange. All the compounds can be half-metallic (HM) materials, except Si2CrMoO6, Ge2CrMo and Ge2CrReO6, because the strong-correlation correction should be considered. For M = W, only A = Sn and Pb are possible candidates as HM materials. Nevertheless, an examination of the structural stability is needed, because Si, Ge, Sn and Pb are quite different from Sr. All compounds are stable, except for the Si-based double perovskite structure.<\/jats:p>","DOI":"10.3390\/computation2010012","type":"journal-article","created":{"date-parts":[[2014,3,21]],"date-time":"2014-03-21T12:06:20Z","timestamp":1395403580000},"page":"12-22","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":17,"title":["Ab Initio Research on a New Type of Half-Metallic Double Perovskites, A2CrMO6 (A = IVA Group Elements;  M = Mo, Re and W)"],"prefix":"10.3390","volume":"2","author":[{"given":"Yun-Ping","family":"Liu","sequence":"first","affiliation":[{"name":"Department of Physics, National Taiwan Normal University, Taipei 106, Taiwan"}]},{"given":"Huei-Ru","family":"Fuh","sequence":"additional","affiliation":[{"name":"Graduate Institute of Applied Physics, National Taiwan University, Taipei 106, Taiwan"}]},{"given":"Yin-Kuo","family":"Wang","sequence":"additional","affiliation":[{"name":"Center for General Education and Department of Physics, National Taiwan Normal University,  Taipei 106, Taiwan"}]}],"member":"1968","published-online":{"date-parts":[[2014,3,21]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1088","DOI":"10.1021\/ja01474a007","article-title":"Compounds of heptavalent rhenium with the perovskite structure","volume":"83","author":"Longo","year":"1961","journal-title":"J. Am. Chem. Soc."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"435","DOI":"10.1016\/S0038-1098(99)00079-4","article-title":"Magnetic and magnetotransport properties of the ordered perovskite Sr2FeMoO6","volume":"110","author":"Ritter","year":"1999","journal-title":"Solid State Commun."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"413","DOI":"10.1126\/science.264.5157.413","article-title":"Thousandfold change in resistivity in magnetoresistive La-Ca-Mn-O films","volume":"264","author":"Jin","year":"1994","journal-title":"Science"},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"677","DOI":"10.1038\/27167","article-title":"Room-temperature magnetoresistance in an oxide material with an ordered double-perovskite structure","volume":"395","author":"Kobayashi","year":"1998","journal-title":"Nature"},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"11159","DOI":"10.1103\/PhysRevB.59.11159","article-title":"Intergrain tunneling magnetoresistance in polycrystals of the ordered double perovskite Sr2FeReO6","volume":"59","author":"Kobayashi","year":"1999","journal-title":"Phys. Rev. B"},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"265","DOI":"10.1016\/j.ssc.2004.10.033","article-title":"Effects of B'-site transition metal on the properties of double perovskites Sr2FeMO6 (M = Mo, W): B' 4d\u20135d system","volume":"133","author":"Chan","year":"2005","journal-title":"Solid State Commun."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"L360","DOI":"10.1143\/JJAP.39.L360","article-title":"Room-Temperature Magnetoresistance in Fe-Site-Substituted Sr2FeMoO6","volume":"39","author":"Moritomo","year":"2000","journal-title":"Jpn. J. Appl. Phys."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"50","DOI":"10.1016\/S0921-5107(97)80002-5","article-title":"Cooperative interaction of oxygen octahedra for dielectric properties in the perovskite-related layered compounds Srn+1TinO3n+1, Can+1 TinO3n+1 and Srn+1(Ti0.5Sn0.5)nO3n+1 (n = 1,2,3 and \u221e)","volume":"41","author":"Itoh","year":"1996","journal-title":"Mater. Sci. Eng. B"},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"1151","DOI":"10.1002\/pssb.200541381","article-title":"Electronic structures of double perovskites Ba2MnMO6 (M = W and Re) from first-principles studies","volume":"243","author":"Cheng","year":"2006","journal-title":"Phys. Status. Solidi B"},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"013105","DOI":"10.1063\/1.3455323","article-title":"Local electronic and magnetic studies of an artificial La2FeCrO6 double perovskite","volume":"97","author":"Gray","year":"2010","journal-title":"Appl. Phys.Lett."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"219","DOI":"10.1016\/j.ssc.2004.11.006","article-title":"Electronic and magnetic structure studies of double perovskite Sr2CrReO6 by first-principles calculations","volume":"133","author":"Tang","year":"2005","journal-title":"Solid State. Commun."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"125126","DOI":"10.1103\/PhysRevB.64.125126","article-title":"Electronic structure study of double perovskites A2FeReO6 (A = Ba,Sr,Ca) and Sr2MMoO6 (M = Cr,Mn,Fe,Co) by LSDA and LSDA + U","volume":"64","author":"Wu","year":"2001","journal-title":"Phys. Rev. B"},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"2549","DOI":"10.1103\/PhysRevLett.85.2549","article-title":"Electronic structure of Sr2FeMoO6","volume":"85","author":"Sarma","year":"2000","journal-title":"Phys. Rev. Lett."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1103\/PhysRevB.67.094438","article-title":"First-principles investigations of orbital magnetic moments and electronic structures of the double perovskites Sr2FeMoO6, Sr2FeReO6, and Sr2CrWO6","volume":"67","author":"Jeng","year":"2003","journal-title":"Phys. Rev. B"},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"184412","DOI":"10.1103\/PhysRevB.69.184412","article-title":"Structural and electronic properties of the ordered double perovskites A2MReO6 (A = Sr, Ca; M = Mg, Sc, Cr, Mn, Fe, Co, N","volume":"69","author":"Kato","year":"2004","journal-title":"Phys. Rev. B"},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"194","DOI":"10.1016\/S0304-8853(03)00498-0","article-title":"On the competition between ferromagnetic and antiferromagnetic states in Sr2MnMoO6","volume":"268","author":"Solovyev","year":"2004","journal-title":"J. Magn. Magn. Mater."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"246","DOI":"10.1016\/j.cplett.2009.10.024","article-title":"Half metallic properties of Sr2CuOsO6","volume":"482","author":"Song","year":"2009","journal-title":"Chem. Phys. Lett."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"324","DOI":"10.1016\/j.cplett.2010.11.052","article-title":"First principles investigations on the half metallic properties of Sr2MOsO6 (M = V, Mn, Fe, Co)","volume":"501","author":"Wang","year":"2011","journal-title":"Chem. Phys. Lett."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"456","DOI":"10.1016\/j.jallcom.2010.07.029","article-title":"The electronic and magnetic properties of Sr2MnNbO6, Sr2FeMoO6 and Sr2NiRuO6 double perovskites: An LSDA + U + SOC study","volume":"506","author":"Yousif","year":"2010","journal-title":"J. Alloys Compd."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"781","DOI":"10.1007\/s10947-008-0139-8","article-title":"Electronic structure and magnetic properties of double perovskites Sr2FeMO6 (M = Sc, Ti, ..., Ni, Cu) according to the data of FLAPW-GGA band structure calculations","volume":"49","author":"Bannikov","year":"2008","journal-title":"J. Struct. Chem."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"208","DOI":"10.1016\/j.physb.2007.04.078","article-title":"Half-metallic behavior and electronic structure of Sr2CrMoO6 magnetic system","volume":"398","author":"Bonilla","year":"2007","journal-title":"Phys. B"},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"144431","DOI":"10.1103\/PhysRevB.68.144431","article-title":"Structural and doping effects in the half-metallic double perovskite A2CrWO6 (A = Sr, Ba, and Ca)","volume":"68","author":"Philipp","year":"2003","journal-title":"Phys. Rev. B"},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"18032","DOI":"10.1021\/jp303632z","article-title":"First-principles study of half-metallic materials in double-perovskite A2FeMO6 (M = Mo, Re, and W) with IVA group elements set on the A-site position","volume":"116","author":"Liu","year":"2012","journal-title":"J. Phys. Chem. C"},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"e85","DOI":"10.1016\/j.jmmm.2008.02.019","article-title":"Structural and magnetic properties of double-perovskite Ba2MnMoO6 by density functional theory","volume":"320","author":"Cardona","year":"2008","journal-title":"J. Magn. Magn. Mater."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"B864","DOI":"10.1103\/PhysRev.136.B864","article-title":"Inhomegeneous electron gas","volume":"136","author":"Hohenberg","year":"1964","journal-title":"Phys. Rev."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"A1133","DOI":"10.1103\/PhysRev.140.A1133","article-title":"Self-Consistent equations including exchange and correlation effects","volume":"140","author":"Kohn","year":"1965","journal-title":"Phys. Rev."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"17953","DOI":"10.1103\/PhysRevB.50.17953","article-title":"Projector augmented-wave method","volume":"50","year":"1994","journal-title":"Phys. Rev. B"},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","article-title":"Generalized Gradient Approximation Made Simple","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"13115","DOI":"10.1103\/PhysRevB.48.13115","article-title":"Ab initio molecular dynamics for open-shell transition metals","volume":"48","author":"Kresse","year":"1993","journal-title":"Phys. Rev. B"},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"11169","DOI":"10.1103\/PhysRevB.54.11169","article-title":"Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set","volume":"54","author":"Kresse","year":"1996","journal-title":"Phys. Rev. B"},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"943","DOI":"10.1103\/PhysRevB.44.943","article-title":"Band theory and Mott insulators: Hubbard U instead of Stoner I","volume":"44","author":"Anisimov","year":"1991","journal-title":"Phys. Rev. B"},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"R5467","DOI":"10.1103\/PhysRevB.52.R5467","article-title":"Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators","volume":"52","author":"Lichtenstein","year":"1995","journal-title":"Phys. Rev. B"},{"key":"ref_33","first-page":"767","article-title":"First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method","volume":"9","author":"Anisimov","year":"1997","journal-title":"J. Phys"},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"156403","DOI":"10.1103\/PhysRevLett.93.156403","article-title":"Charge-orbital ordering and verwey transition in magnetite","volume":"93","author":"Jeng","year":"2004","journal-title":"Phys. Rev. Lett."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"035110","DOI":"10.1103\/PhysRevB.70.035110","article-title":"Electronic structure and exchange interactions in BaVS3","volume":"70","author":"Jiang","year":"2004","journal-title":"Phys. Rev. B"},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"16861","DOI":"10.1103\/PhysRevB.50.16861","article-title":"Corrected atomic limit in the local-density approximation and the electronic structure of d impurities in Rb","volume":"50","author":"Solovyev","year":"1994","journal-title":"Phys. Rev. B"},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"224418","DOI":"10.1103\/PhysRevB.80.224418","article-title":"Half-metallic antiferromagnetic nature of La2VTcO6 and La2VCuO6 from ab initio calculations","volume":"80","author":"Wang","year":"2009","journal-title":"Phys. Rev. B"},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"907","DOI":"10.1016\/S0022-3697(02)00161-0","article-title":"High pressure phase transition and elastic properties of cerium chalcogenides and pnictides","volume":"63","author":"Terakura","year":"2002","journal-title":"J. Phys. Chem. Solids"}],"container-title":["Computation"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/2079-3197\/2\/1\/12\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T21:09:27Z","timestamp":1760216967000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/2079-3197\/2\/1\/12"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2014,3,21]]},"references-count":38,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2014,3]]}},"alternative-id":["computation2010012"],"URL":"https:\/\/doi.org\/10.3390\/computation2010012","relation":{},"ISSN":["2079-3197"],"issn-type":[{"type":"electronic","value":"2079-3197"}],"subject":[],"published":{"date-parts":[[2014,3,21]]}}}