Validation of hybrid WC1LYP functional for ferroelectric LiNbO3 and LiTaO3 using Compton spectroscopy and first-principles computations
Electronic structure and theoretical momentum densities (EMDs) of LiNbO 3 and LiTaO 3
using linear combination of atomic orbitals (LCAO) scheme are deduced. Present energy …
using linear combination of atomic orbitals (LCAO) scheme are deduced. Present energy …
Ab initio study of the fundamental properties of HgSe, HgTe and their HgSexTe1− x alloys
First-principles calculations were performed to study the structural, electronic and
thermodynamic properties of HgSe, HgTe and HgSe x Te 1− x ternary alloys using the full …
thermodynamic properties of HgSe, HgTe and HgSe x Te 1− x ternary alloys using the full …
Electronic structure of layer type tungsten metal dichalcogenides WX2 (X= S, Se) using Compton spectroscopy: Theory and experiment
In this paper, we report the first ever experimental Compton profile study of WS2 and WSe2
employing 20 Ci 137Cs Compton spectrometer. To interpret our experimental data, the …
employing 20 Ci 137Cs Compton spectrometer. To interpret our experimental data, the …
First principle calculations of electronic and magnetic properties of Cr doped HgSe
Ab-initio calculations have been performed based on the Korringa-Kohn-Rostoker (KKR)
Green's function method combined with coherent potential approximation (CPA) in order to …
Green's function method combined with coherent potential approximation (CPA) in order to …
First principle investigation of mercury chalcogenides and their HgSxSe1− x and HgSxTe1− x ternary alloys
B Al Shafaay, FEH Hassan, M Korek - Computational materials science, 2014 - Elsevier
Total-energy calculations of HgS, HgSe, HgTe and their HgS x Se 1− x and HgS x Te 1− x
ternary alloys using first principle full potential-linearized augmented plane wave (FP-LAPW) …
ternary alloys using first principle full potential-linearized augmented plane wave (FP-LAPW) …
Effects of doping of mercury atom (s) on optoelectronic properties of binary zinc chalcogenides-A first principle based theoretical investigation
Abstract Effects of doping of mercury atom (s) on optoelectronic properties of diatomic zinc
chalcogenides are investigated theoretically by designing zinc-mercury-chalcogenide …
chalcogenides are investigated theoretically by designing zinc-mercury-chalcogenide …
[PDF][PDF] Ab-initio calculations of structural, electronic, optical, dynamic and thermodynamic properties of HgTe and HgSe
In present work, using the density functional theory within local density approximation, the
structural optimization, electronic band structure, density of electron states, optical, dynamic …
structural optimization, electronic band structure, density of electron states, optical, dynamic …
Density functional calculations of elastic and thermal properties of zinc-blende HgSxSe1− x, HgSxTe1− x and HgSexTe1− x ternary alloys
M Debbarma, S Das, B Debnath, D Ghosh… - Computational …, 2020 - Elsevier
Elastic and thermal properties of zinc-blende HgS x Se 1− x, HgS x Te 1− x and HgSe x Te
1− x ternary specimens are calculated with density functional FP-LAPW approach. Elastic …
1− x ternary specimens are calculated with density functional FP-LAPW approach. Elastic …
Influence of doping of mercury atom (s) on optoelectronic properties of binary cadmium chalcogenides-A density functional theory based investigation with different …
M Debbarma, U Sarkar, B Debnath, S Chanda… - Current Applied …, 2018 - Elsevier
Influence of doping of mercury atom (s) on optoelectronic properties of binary cadmium
chalcogenides have been investigated theoretically by designing the mercury doped …
chalcogenides have been investigated theoretically by designing the mercury doped …
First principle based calculations of the optoelectronic features of HgSxSe1− x, HgSxTe1− x and HgSexTe1− x alloys with GGA+ U functional
M Debbarma, B Debnath, D Ghosh, S Chanda… - Journal of Physics and …, 2019 - Elsevier
Electronic and optical features of mercury chalcogenide ternary alloys HgS x Se 1− x, HgS x
Te 1− x and HgSe x Te 1− x are computed using first principle based FP-LAPW methodology …
Te 1− x and HgSe x Te 1− x are computed using first principle based FP-LAPW methodology …