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DFT study of thermoelectric performance of SrTiO3 doped by tantalum
(Universiti Malaysia Perlis (UniMAP), 2019-10)
This paper deals with enhancement of thermoelectric performance of SrTiO3 - a perovskite-based material by doping Ti-site with Ta. The electronic and the thermoelectric transport properties of doped SrTiO3 were studied ...
First Principles Enhanced Electronic Band Structure of SrTiO3 using DFT+U Method
(Universiti Malaysia Perlis (UniMAP), 2019-01)
Density functional theory (DFT) technique was used to study the influence of Hubbard U on
the calculated electronic properties of perovskite SrTiO3. We used the Quantum Espresso
(QE) software package with exchange-correction ...
Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation
(Elsevier BY., 2013-09)
The band structure, density of states, electronic charge density, Fermi surface and optical properties of Sm2NiMnO6 compound have been investigated with the support of density functional theory (DFT). The atomic positions ...
Electronic structure, electronic charge density and optical properties analyses of Rb₂Al₂B₂O₇ compound: DFT
(ESG, 2014-01)
We have presented an analysis of some important electronic and optical characteristics of the Rb₂Al₂B₂O₇ compound, based on the ab initio calculations of its electronic band structure, electronic charge density and dielectric ...
Electronic structure and magneto-optic Kerr effect in ferromagnetic titanium oxyphosphates Li 0.50Co 0.25TiO(PO4): An ab-initio study
(Elsevier Ltd., 2012-06)
The X-ray diffraction for Li 0.50Co 0.25TiO(PO 4), was used as a starting point to perform structural optimization by minimizing the forces acting on the atoms. We have performed a comprehensive theoretical study of ...
Electronic Structure of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid: Density functional approach
(Electrochemical Science Group (ESG), 2013-08)
Structural optimization of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid single crystal was performed by minimizing the forces which act on the atoms. The optimized geometry was used to perform the theoretical study of ...
DFT calculation for elastic constants of orthorhombic structure within WIEN2K code: A new package (ortho-elastic)
(Elsevier B.V., 2012-12)
A new package for calculating the elastic constants of orthorhombic structure is released. The package called ortho-elastic. The formalism of calculating the ortho-elastic constants is described in details. The package is ...
Study of electronic structure, charge density, Fermi energy and optical properties of Cs2KTbCl6 and Cs2KEuCl 6
(Elsevier B.V., 2013)
Through the assist of the full-potential linear augmented plane wave (FPLAPW) method, the calculations of the electronic band structure, density of states, charge density, Fermi energy and regularity dependent dielectric ...
Structural, chemical bonding, electronic and magnetic properties of KMF₃ (M = Mn, Fe, Co, Ni) compounds
(Elsevier, 2014-04)
KMF₃ (M = Mn, Fe, Co, Ni) compounds crystallize in the cubic perovskite structure with space group Pm3m (#221) at ambient conditions. Structural, chemical bonding, electronic and magnetic properties of these compounds are ...
Disorder dependent half-metallicity in Mn2CoSi inverse Heusler alloy
(Elsevier Ltd., 2013)
Heusler alloys based thin-films often exhibit a degree of atomic disorder which leads to the lowering of spin polarization in spintronic devices. We present ab-initio calculations of atomic disorder effects on spin ...