Browsing by Keywords "Ab-initio calculations"
Now showing items 1-3 of 3
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Electronic properties of spin excitation in multiferroics with a spinel structure: first principles calculation
(Taylor & Francis, 2019-06-04)In the present work, the structural, electronic and mechanical properties of LiVCuO4 and LiCu2O4 spinel type multiferroics have been investigated by means of first principles calculations. The spin polarized generalized ... -
Slater insulator phase of X2 (X = Na, Li)IrO3: first principles calculation
(Taylor & Francis, 2021-12-01)In the present work, the structural, electronic and mechanical properties of Na2IrO3 and Li2IrO3 have been investigated by means of first principles calculations. The spin polarized generalized gradient approximation has ... -
Strain effects and electronic structures of narrow band P-R ferroelectrics: first principles calculation
(Taylor & Francis, 2019)In the present work, the structural, mechanical, electronic and optical properties of the Ruddlesden–Popper(RP) Ba3X2S7 (X = Zr, Hf, Ti) sulfides compounds have been investigated by means of first principles calculations. ...
