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Origin of magnetoelectric behavior in BiFeO
P. Ravindran, R. Vidya, A. Kjekshus +2
The magnetoelectric behavior of BiFeO has been explored on the basis of accurate density functional calculations. The structural, electronic, magnetic, and ferroelectric proper…
Coulomb correlation effects in zinc monochalcogenides
S. Zh. Karazhanov, P. Ravindran, U. Grossner +3
Electronic structure and band characteristics for zinc monochalcogenides with zinc-blende- and wurtzite-type structures are studied by first-principles density-functional-theory ca…
Reply to comment on ``Electronic structure and structural stability study of LiAlH''
P. Vajeeston, P. Ravindran, A. Kjekshus +1
The nature of the bonding in LiAlH has been re-examined with additional analyses using density-functional calculations. From partial density of states, charge density distr…
Pressure-induced structural transitions in MgH
P. Vajeeston, P. Ravindran, A. Kjekshus +1
The stability of MgH has been studied up to 20~GPa using density-functional total-energy calculations. At ambient pressure -MgH takes a TiO-rutile-type structure.…
Antiferromagnetic vs ferromagnetic interactions and spin-glass-like behavior in ruthenates
P. Ravindran, R. Vidya, P. Vajeeston +3
We have made a series of gradient-corrected relativistic full-potential density-functional calculation for Ca-substituted and hole-doped SrRuO in para, ferro, and -, -, a…
Violation of the Minimum H-H Separation "Rule" for Metal Hydrides
P. Ravindran, P. Vajeeston, R. Vidya +2
Using gradient-corrected, all-electron, full-potential, density-functional calculations, including structural relaxations, it is found that the metal hydrides InH (R…