Electronic structure of the rare-earth superstoichiometric dihydride GdH_(2.25)  

作　　者：Zahia Ayat Aomar Boukraa Abdelouahab Ouahab Bahmed Daoudi 

机构地区：[1]Fac.Des Mathématiques et des Sciences de la Matière,Lab.Développement desénergies nouvelles et renouvelables dans les zones arides et sahariennes,University of Ouargla,30000,Ouargla,Algeria [2]Département des Sciences de la Matière,Facultédes Sciences Exactes et des Sciences de la Nature et de la Vie,UniversitéMohamed Khider Biskra,07000,Biskra,Algeria

出　　处：《Rare Metals》2022年第8期2794-2799,共6页稀有金属（英文版）

基　　金：financially supported by the Algerian Ministry of Higher Education

摘　　要：With the WIEN2 k simulation code,ab initio calculations of electronic structure and of equilibrium properties for the superstoichiometric rare-earth dihydride GdH_(2.25)using the full-potential linearized augmented plane-wave(FP-LAPW)method within density functional theory(DFT)in generalized gradient approximation(GGA)were performed.The lattice parameter,bulk modulus,pressure derivative,density of states(DOS)and energy band structures were determined.The GGA-optimized lattice parameter agrees much better with the experimental findings than the local density approximation(LDA)one.The non-negligible electronic DOS at Fermi level confirms that GdH_(2.25)has a metallic character.The Fermi energy(E_(F))falls at a level where most of the states are rare-earth 5 d conduction states while negligible contributions of both interstitial(tetrahedral and octahedral)H s states are observed near EF.It is found that hybridization exists between s electronic orbital of both interstitial H atoms and d electronic orbitals of Gd.

关 键 词：Rare-earth dihydrides GdH_(2.25) Density functional theory Ab initio calculations WIEN2k 

分 类 号：O614.339[理学—无机化学] TB34[理学—化学]