Band structure, phase transition, phonon and elastic instabilities in calcium polonide under pressure: A first-principles study

2012 ◽  
Vol 152 (22) ◽  
pp. 2058-2062 ◽  
Author(s):  
Liwei Shi ◽  
Ling Wu ◽  
Yifeng Duan ◽  
Lanzhong Hao ◽  
Jing Hu ◽  
...  
Keyword(s):  
Phase Transition ◽  
Band Structure ◽  
First Principles ◽  
First Principles Study ◽  
Elastic Instabilities ◽  
Structure Phase ◽  
Structure Phase Transition

First-principles study of phase transition and band structure of ZrO2 under pressure

2015 ◽  
Vol 645 ◽  
pp. 352-357 ◽  
Author(s):  
Hongbo Wu ◽  
Yifeng Duan ◽  
Kun Liu ◽  
Dong Lv ◽  
Lixia Qin ◽  
...  
Keyword(s):  
Phase Transition ◽  
Band Structure ◽  
First Principles ◽  
First Principles Study

scholarly journals The mechanism of structure phase transition from α Fe to ε Fe under uniaxial strain: First-principles calculations

2010 ◽  
Vol 59 (6) ◽  
pp. 4303
Author(s):  
Lu Zhi-Peng ◽  
Zhu Wen-Jun ◽  
Lu Tie-Cheng ◽  
Liu Shao-Jun ◽  
Cui Xin-Lin ◽  
...  
Keyword(s):  
Phase Transition ◽  
First Principles ◽  
Uniaxial Strain ◽  
First Principles Calculations ◽  
Structure Phase ◽  
Structure Phase Transition

Structure, Phase Transition, and Electronic Properties of K1−x Na x NbO3 Solid Solutions from First-Principles Theory

2014 ◽  
Vol 97 (12) ◽  
pp. 4019-4023 ◽  
Author(s):  
Shi-Yu Liu ◽  
Shiyang Liu ◽  
De-Jun Li ◽  
Yaogen Shen ◽  
Hongli Dang ◽  
...  
Keyword(s):  
Phase Transition ◽  
Electronic Properties ◽  
Solid Solutions ◽  
First Principles ◽  
Structure Phase ◽  
Structure Phase Transition

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.

First-principles study of phase transition and structural properties of AlAs

2009 ◽  
Vol 117 (2-3) ◽  
pp. 373-376 ◽  
Author(s):  
Hai-Yan Wang ◽  
Xu-Sheng Li ◽  
Chang-Yun Li ◽  
Kuang-Fei Wang
Keyword(s):  
Phase Transition ◽  
Structural Properties ◽  
First Principles ◽  
First Principles Study
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