Pressure induced structural phase transitions—A review
P Bhardwaj, S Singh - Central European Journal of Chemistry, 2012 - Springer
The contemporary status of experimental as well as theoretical advances within the special
view of structural phase transitions is reviewed. A brief outline of phase transitions and its …
view of structural phase transitions is reviewed. A brief outline of phase transitions and its …
First-principles calculations of structural stability, elastic, dynamical and thermodynamic properties of SiGe, SiSn, GeSn
X Zhang, C Ying, Z Li, G Shi - Superlattices and Microstructures, 2012 - Elsevier
A first-principles calculations, based on the norm-conserving pseudopotentials and the
density functional theory (DFT) and the density functional perturbation theory (DFPT) as …
density functional theory (DFT) and the density functional perturbation theory (DFPT) as …
Investigation of manganese doped BaSe for energy harvesting and spintronics devices
The incorporation of magnetism to a solid material may drastically alter its electrical transport
behavior, providing a way to modify the magneto-optoelectronic and thermoelectric features …
behavior, providing a way to modify the magneto-optoelectronic and thermoelectric features …
Barium sulfide under pressure: Discovery of metastable polymorphs and investigation of electronic properties on ab initio level
Barium sulfide (BaS) is an important precursor to other barium compounds with applications
from ceramics and flame retardants to luminous paints and additives, and recent research …
from ceramics and flame retardants to luminous paints and additives, and recent research …
[HTML][HTML] Theoretical investigation of electronic performance, half-metallicity, and magnetic properties of Cr-substituted BaTe
We have investigated the structural, electronic, and ferromagnetic properties of chromium
(Cr)-doped rocksalt BaTe (Ba _ 1-x Cr _ x Te Ba 1-x Cr x Te) compounds with compositions …
(Cr)-doped rocksalt BaTe (Ba _ 1-x Cr _ x Te Ba 1-x Cr x Te) compounds with compositions …
Ab initio investigation of the temperature-dependent elastic properties of Bi, Te and Cu
Using density functional theory and ab initio molecular dynamics, we have investigated the
elastic properties of Bi, Te and Cu as a function of temperature. We compare calculated …
elastic properties of Bi, Te and Cu as a function of temperature. We compare calculated …
First principles study on elastic properties, thermodynamics and electronic structural of AB2 type phases in magnesium alloy
Q Chen, Z Huang, Z Zhao, D Shu - Solid state communications, 2013 - Elsevier
Elastic properties, thermodynamics and electronic structures of MgNi2, MgCu2, MgZn2,
Mg2Y and Mg2La have been determined from first-principle calculations. The elastic …
Mg2Y and Mg2La have been determined from first-principle calculations. The elastic …
[HTML][HTML] First-principles study on mechanical and elastic properties of BxAl1-xP alloys
Based on density functional theory calculations, systematic calculations of the structural
properties, elastic anisotropy and mechanical properties of boron alloying aluminum …
properties, elastic anisotropy and mechanical properties of boron alloying aluminum …
Pseudopotential study of barium chalcogenides under hydrostatic pressure
We present first-principles calculations within the pseudo-potential plane wave method in
the local density approximation (LDA) and the generalised gradient approximation so as to …
the local density approximation (LDA) and the generalised gradient approximation so as to …
Ab initio investigation of structural, electronic, mechanical, and thermodynamic properties of AlSc2 intermetallic compound under pressure
M Pang, Y Zhan, H Wang, W Jiang, Y Du - Journal of Applied Physics, 2011 - pubs.aip.org
The dependences of the structural, electronic, mechanical, and thermodynamic properties of
AlSc 2 compound on pressure were investigated for the first time by means of the first …
AlSc 2 compound on pressure were investigated for the first time by means of the first …