Raju P. Gupta

Stability and electronic structure of the complex K2PtCl6-structure hydrides DMH6 (D=Mg, Ca, Sr; M=Fe, Ru, Os)

The stability and bonding of the ternary complex K

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

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Weighted-density-approximation description of rare-earth trihydrides

PtCl

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

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Pressure dependence of the hole concentration in superconducting La1.85Sr0.15CuO4

structure hydrides is discussed using first principles density functional calculations. The cohesion is dominated by ionic contributions, but ligand field effects are important, and are responsible for the 18-electron rule. Similarities to oxides are discussed in terms of the electronic structure. However, phonon calculations for Sr

Electronic structure investigation of the relationship between oxygen ordering and superconductivity in YBa2Cu3O6.5

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Pressure dependence of the carrier concentration in the electron-doped superconductor Nd1.85Ce0.15CuO4

RuH

Magnetism and electronic structure in ZnFe2O4 and MnFe2O4

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Absence of pressure-induced charge transfer in superconducting YBa2Cu3O7

also show differences, particularly in the polarizability of the RuH

Role of chain oxygen disorder in charge transfer in YBa2Cu3O7−δ superconductors

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