First-principles investigation of half-metallic ferromagnetism in V-doped BeS, BeSe, and BeTe
We have investigated the electronic structure and half-metallic ferromagnetism in zinc
blende phase of Be 1− x V x M (M= S, Se, Te) at concentration x= 0.125 by employing a first …
blende phase of Be 1− x V x M (M= S, Se, Te) at concentration x= 0.125 by employing a first …
Theoretical studies of the pressure-induced phase transition and elastic properties of BeS
X Ji, Y Yu, J Ji, J Long, J Chen, D Liu - Journal of Alloys and Compounds, 2015 - Elsevier
First-principles calculations were performed to investigate the structural, electronic and
elastic properties of BeS in both B3 and B8 structures. The structural phase transition from …
elastic properties of BeS in both B3 and B8 structures. The structural phase transition from …
Electronic band structure, thermodynamics and optical characteristics of BeO1− xAx (A= S, Se, Te) alloys: insights from ab initio study
Special quasi-random structure (SQS) was used to investigate the structural, electronic, and
optical characteristics of the binary and ternary beryllium chalcogenide alloys. The …
optical characteristics of the binary and ternary beryllium chalcogenide alloys. The …
Elastic and optical properties of BeS, BeSe and BeTe under pressure
We have performed the first principles full-potential linearized augmented plane wave
calculations (FP-LAPW) with density functional theory in local density approximations (LDA) …
calculations (FP-LAPW) with density functional theory in local density approximations (LDA) …
Elastic and optoelectronic properties of RbMF3 (M= Zn, Cd, Hg): A mBJ density functional calculation
Bonding nature as well as the structural, elastic, electronic and optical properties of cubic
fluoroperovskites RbMF3 (M= Zn, Cd and Hg) compounds have been calculated using a full …
fluoroperovskites RbMF3 (M= Zn, Cd and Hg) compounds have been calculated using a full …
First-principles study of the ternary semiconductor alloys (Ga, Al)(As, Sb)
First-principles calculations are performed to study the structural, electronic, optical and
thermodynamic properties of technologically important AlxGa1− xAs, AlxGa1− xSb …
thermodynamic properties of technologically important AlxGa1− xAs, AlxGa1− xSb …
First-principles calculations to investigate structural, elastic, electronic, and thermoelectric properties of monolayer and bulk beryllium chalcogenides
A detailed first-principles investigation on the structural, vibrational, elastic, electronic, and
thermoelectric properties of the family of beryllium chalcogenides (BeX; X= O, S, Se, Te) in …
thermoelectric properties of the family of beryllium chalcogenides (BeX; X= O, S, Se, Te) in …
First principle investigation on 2D beryllium chalcogenides for thermoelectric and optical applications
This article reports a detailed investigation of structural, electronic, thermoelectric and optical
properties of square lattice beryllium chalcogenides (s-BeX; X= O, S, Se and Te) for the first …
properties of square lattice beryllium chalcogenides (s-BeX; X= O, S, Se and Te) for the first …
A DFT study of BeX (X = S, Se, Te) semiconductor: Modified Becke Johnson (mBJ) potential
The electronic, optical and elastic properties of BeX were performed within full potential
liberalized augmented plane wave method based on density functional theory (DFT) …
liberalized augmented plane wave method based on density functional theory (DFT) …
Structural, electronic and thermodynamic properties of wide band gap MgxZn1− xO alloy
Structural, electronic and thermodynamic properties of a wide band gap semiconductor alloy
MgxZn1− xO have been studied using ab initio method. Calculations have been made using …
MgxZn1− xO have been studied using ab initio method. Calculations have been made using …