M. Gupta

Electronic properties of LaNi5 and LaNi5H7

Abstract Using recent crystallographic data, we have investigated the electronic structure of LaNi5H7. Information concerning the metal-H interactions are obtained from a comparison of the site and angular momentum analysis of the densities of states (DOS) of the pure intermetallic LaNi5 and its hydride. From our study of the total DOS of the intermetallic compound, available photoemission data and Fermi energy related properties such as electronic specific heat measurements are discussed.

Electronic properties of LaNi4.75Sn0.25, LaNi4.5M0.5 (M=Si, Ge, Sn), LaNi4.5Sn0.5H5

Abstract The effect of Ni substitutions by group IVA (Si, Ge, Sn) s-p elements on the electronic properties of LaNi 5 and its hydrides has been studied using ab initio band structure calculations for several substitution rates. The site and angular momentum analysis of the densities of states (DOSs) are used to discuss the factors that affect the electronic structure, the bonding and stability of the substituted intermetallic compounds and their corresponding hydrides. Our results are discussed in light of available experimental data and previous theoretical work.

Role of the electronic structure on the possibility of electron versus hole doping in superconducting Nd2CuO4

Abstract Results of electronic structure calculations for the compound Nd2CuO4 in the T-phase crystal structure are presented and compared to those for Nd2CuO4 in the T∗-phase and La2CuO4 in the T-phase crystal structures. We find that the electronic structure of the CuO2 planes in the T-phase is highly two-dimensional as compared to that in the T- and T∗-phases, which is consistent with a purely square planar copper coordination and the absence of apex oxygens in this structure. This leads to an electronic band structure energy contribution to the total energy which is symmetric but weakly repulsive with respect to electron or hole doping. The electrostatic contribution is thus a deciding factor which contributes an attractive term for electron doping but a repulsive term for hole doping, thus favouring overall the electron doping in this structure. The presence of apex oxygens in the T- and T∗-structures renders the electronic contribution to be attractive for hole doping and strongly repulsive for electron doping, and combined with the electrostatic term hole doping is overall favoured in these structures. An analysis of the contribution of the densities of states at different atomic sites shows that neither the electron nor the hole is localized at a single atomic site but is distributed almost equally between a Cu site and the two oxygen sites in the CuO2 plane. Our calculations also show that in the T-phase the oxygen p states in the CuO2 planes are not filled after electron doping because of the strong covalent interaction with the Cu dx2 − y2 orbitals. This can be interpreted as the existence of holes at oxygen sites compared to a purely ionic model. The extra electron brought by doping is found to be accommodated at the Cu dx2 − y2 and oxygen p states.

Weighted-density-approximation description of rare-earth trihydrides

Density functional calculations within the weighted density approximation (WDA) are presented for YH

Recent investigations of the electronic structure of hydrides of intermetallic compounds

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Electronic structure of intermetallic hydrides: Mg2FeH6 and Ca2RuH6☆

and LaH

Electronic structure of the new manganese ternary hydride Mg3MnH7

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Electronic origin of the anomalous segregation behavior of Cr in Fe-rich Fe-Cr alloys

. We investigate some commonly used pair-distribution functions G. These calculations show that within a consistent density functional framework a substantial insulating gap can be obtained while at the same time retaining structural properties in accord with experimental data. Our WDA band structures agree with those of

Cohesion of BaReH9 and BaMnH9 : Density functional calculations and prediction of (MnH9)2- salts

GW

Magnetism and electronic structure in ZnFe2O4 and MnFe2O4

approximation very well, but the calculated band gaps are still 1.0-2.0 eV smaller than experimental findings.