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 pl...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.展开更多
基金financially supported by the Algerian Ministry of Higher Education
文摘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.
