Theoretical predictions of stability, electronic properties, elastic anisotropy, thermodynamics, and optical properties of MB2 (M = V, Nb, Zr)
Y Cao, T Li, Y Xu, P Wang, J Liu, D Zhang… - Journal of Materials …, 2022 - Springer
Based on density functional theory, this paper uses first-principles methods to study the
stability, electronic properties, anisotropy, thermodynamic properties, and optical properties …
stability, electronic properties, anisotropy, thermodynamic properties, and optical properties …
First-principles study of structural, elastic, electronic and thermodynamic properties of topological insulator Bi2Se3 under pressure
X Gao, M Zhou, Y Cheng, G Ji - Philosophical Magazine, 2016 - Taylor & Francis
The structural, elastic, electronic and thermodynamic properties of the rhombohedral
topological insulator Bi2Se3 are investigated by the generalized gradient approximation …
topological insulator Bi2Se3 are investigated by the generalized gradient approximation …
Influence of B concentration on the structural stability and mechanical properties of Nb–B compounds
Y Pan, Y Lin - The Journal of Physical Chemistry C, 2015 - ACS Publications
Synthesizing and designing novel hard material is still a huge challenge to industrial
applications. In this paper, the influence of B concentration on the structural stability, elastic …
applications. In this paper, the influence of B concentration on the structural stability, elastic …
Ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes
MR Fellinger, LG Hector Jr, DR Trinkle - Computational Materials Science, 2017 - Elsevier
We present an efficient methodology for computing solute-induced changes in lattice
parameters and elastic stiffness coefficients C ij of single crystals using density functional …
parameters and elastic stiffness coefficients C ij of single crystals using density functional …
First-principles investigations on structural, elastic and electronic properties of SnO2 under pressure
CM Liu, XR Chen, GF Ji - Computational Materials Science, 2011 - Elsevier
We investigate the structural, elastic, and electronic properties of rutile-type SnO2 by plane-
wave pseudopotential density functional theory method. The lattice constants, bulk modulus …
wave pseudopotential density functional theory method. The lattice constants, bulk modulus …
Structural, electronic and elastic properties of AlFe2B2: first-principles study
Y Cheng, ZL Lv, XR Chen, LC Cai - Computational materials science, 2014 - Elsevier
The structural, electronic, and elastic properties of AlFe 2 B 2 are investigated by first-
principles calculations within the generalized gradient approximation. Our results reveal that …
principles calculations within the generalized gradient approximation. Our results reveal that …
Structures, phase transition, elastic properties of SnO2 from first-principles analysis
B Zhu, CM Liu, MB Lv, XR Chen, J Zhu, GF Ji - Physica B: Condensed …, 2011 - Elsevier
We investigate the structural, phase transition and elastic properties of SnO 2 in the rutile-
type, pyrite-type, ZrO 2-type and cotunnite-type phases by the plane-wave pseudopotential …
type, pyrite-type, ZrO 2-type and cotunnite-type phases by the plane-wave pseudopotential …
First-Principles Prediction on the High-Pressure Structures of Transition Metal Diborides (TMB2, TM = Sc, Ti, Y, Zr)
We have extensively explored the high-pressure structures of transition-metal diborides
(TMB2, TM= Sc, Ti, Y, and Zr) stabilized with the AlB2-type structure at ambient pressure by …
(TMB2, TM= Sc, Ti, Y, and Zr) stabilized with the AlB2-type structure at ambient pressure by …
Investigations on the structural, electronic, elastic and thermodynamic properties of niobium silicide under high temperature and pressure
N Xu, Y Xu, J Ma - Materials Science in Semiconductor Processing, 2015 - Elsevier
A first principles investigation on the structural, electronic and elastic properties of NbSi 2
has been calculated using the plane wave pseudo-potential density functional theory (DFT) …
has been calculated using the plane wave pseudo-potential density functional theory (DFT) …
First-principles study of structural, elastic, electronic and thermodynamic properties of topological insulator Sb2Te3 under pressure
H Zhang, Y Cheng, M Tang, X Chen, G Ji - Computational Materials …, 2015 - Elsevier
The structural, elastic, electronic and thermodynamic properties of the rhombohedral
topological insulator Sb 2 Te 3 (α-Sb 2 Te 3) are investigated by the generalized gradient …
topological insulator Sb 2 Te 3 (α-Sb 2 Te 3) are investigated by the generalized gradient …