scholarly journals Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3058-3070
Author(s):  
Yu Zhou ◽  
Lan-Ting Shi ◽  
A-Kun Liang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Pressure Range ◽  
Mechanical Stability ◽  
First Principles Study

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

scholarly journals High-pressure formation of antimony nitrides: a first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 2448-2452
Author(s):  
Lili Lian ◽  
Yan Liu ◽  
Da Li ◽  
Shuli Wei
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
First Principles Study ◽  
Bonding Properties ◽  
First Principles Method

The structural phase transition, electronic properties, and bonding properties of antimony nitrides have been studied by using a first principles method.

Pressure effects on mechanical and electronic properties of metallic C14 by first-principles calculation

2019 ◽  
Vol 33 (18) ◽  
pp. 1950193
Author(s):  
Yingjiao Zhou ◽  
Qun Wei ◽  
Bing Wei ◽  
Ruike Yang ◽  
Ke Cheng ◽  
...  
Keyword(s):  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Pressure Range ◽  
Phonon Dispersion ◽  
Elastic Anisotropy ◽  
Acoustic Velocity ◽  
Pressure Effects ◽  
First Principles Calculation ◽  
First Principles Calculations

The elastic constants and phonon dispersion of metallic C[Formula: see text] are calculated by first-principles calculations. The results show that the metallic C[Formula: see text] is mechanically and dynamically stable under high pressure. The variations of G/B ratio, Poisson’s ratio, elastic anisotropy, acoustic velocity and Debye temperature at the pressure range from 0 GPa to 100 GPa are analyzed. The results reveal that by adjusting the pressures the elastic anisotropy and thermodynamic properties could be improved for better applicability.

Compression mechanism of cubic silica sodalite [Si12O24]: a first principles study of the Im3̅m to I4̅3m phase transition

2001 ◽  
Vol 216 (9) ◽  
Author(s):  
K. Knorr ◽  
B. Winkler ◽  
V. Milman
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
First Principles ◽  
First Principles Study ◽  
Compression Mechanism

AbstractThe high pressure behaviour of cubic silica sodalite has been investigated by

scholarly journals First-principles study of SnO under high pressure

2016 ◽  
Vol 30 (31) ◽  
pp. 1650228 ◽  
Author(s):  
M. A. Ali ◽  
A. K. M. A. Islam ◽  
N. Jahan ◽  
S. Karimunnesa
Keyword(s):  
High Pressure ◽  
Optical Properties ◽  
First Principles ◽  
High Pressures ◽  
Mechanical Stability ◽  
Generalized Gradient ◽  
First Principles Study ◽  
Anisotropic Factor ◽  
High Anisotropy ◽  
Very High

This paper reports the first-principles study of SnO under high pressure within the generalized gradient approximation (GGA). We have calculated the structural, elastic, electronic and optical properties of SnO. The elastic properties such as the elastic constants [Formula: see text], bulk modulus, shear modulus, Young’s modulus, anisotropic factor, Pugh’s ratio and Poisson’s ratio are calculated and analyzed. Mechanical stability of SnO at all pressures is confirmed using the Born’s stability conditions in terms of [Formula: see text]. It is also found that SnO exhibits very high anisotropy. The energy band structure and density of states are also calculated and analyzed. The results show the semiconducting and metallic properties at zero and high pressures, respectively. Furthermore, the optical properties are also calculated. All the results are compared with those of SnO where available but most of the results at high pressure are not compared due to the unavailability of results.

ChemInform Abstract: Newly Found Phase Transition and Mechanical Stability of AuAl2: A First-Principles Study.

ChemInform ◽  
2013 ◽  
Vol 44 (38) ◽  
pp. no-no
Author(s):  
Shouxin Cui ◽  
Dong-Qing Wei ◽  
Qingming Zhang ◽  
Zizheng Gong ◽  
Haiquan Hu
Keyword(s):  
Phase Transition ◽  
First Principles ◽  
Mechanical Stability ◽  
First Principles Study
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