First-Principles Study of the γ Angle Deformation Path in the Wurtzite-to-Rocksalt Phase Transition in Aluminum Nitride

2010 ◽  
Vol 27 (9) ◽  
pp. 096402 ◽  
Author(s):  
Cai Ying-Xiang ◽  
Xu Rui
Keyword(s):  
Phase Transition ◽  
Aluminum Nitride ◽  
First Principles ◽  
Deformation Path ◽  
First Principles Study ◽  
Rocksalt Phase

First-principles study of zinc-blende to rocksalt phase transition in BP and BAs

2009 ◽  
Vol 44 (4) ◽  
pp. 1386-1389 ◽  
Author(s):  
Shouxin Cui ◽  
Wenxia Feng ◽  
Haiquan Hu ◽  
Zhenbao Feng ◽  
Yuanxu Wang
Keyword(s):  
Phase Transition ◽  
First Principles ◽  
First Principles Study ◽  
Zinc Blende ◽  
Rocksalt Phase

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

First principles study on elastic properties and phase transition of NpN

2010 ◽  
Vol 401 (1-3) ◽  
pp. 113-117 ◽  
Author(s):  
Hiroki Shibata ◽  
Tomohito Tsuru ◽  
Masaru Hirata ◽  
Yoshiyuki Kaji
Keyword(s):  
Phase Transition ◽  
Elastic Properties ◽  
First Principles ◽  
First Principles Study

First-principles study of Co- and Cu-dopedNi2MnGaalong the tetragonal deformation path

2014 ◽  
Vol 89 (18) ◽  
Author(s):  
M. Zelený ◽  
A. Sozinov ◽  
L. Straka ◽  
T. Björkman ◽  
R. M. Nieminen
Keyword(s):  
First Principles ◽  
Deformation Path ◽  
First Principles Study

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.

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