First-principles study of the thermodynamic properties and electronic structure of compounds from Hf–Ni phase system

2010 ◽  
Vol 49 (1) ◽  
pp. 55-59 ◽  
Author(s):  
Jana Radaković ◽  
Katarina Ćirić ◽  
Jelena Belošević-Čavor ◽  
Vasil Koteski
Keyword(s):  
Electronic Structure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Phase System ◽  
First Principles Study

First-principles study of (Ti5−xMgx)Si3 phases with the hexagonal D88 structure: Elastic properties and electronic structure

2012 ◽  
Vol 54 ◽  
pp. 287-292 ◽  
Author(s):  
Xiao-Jun Chen ◽  
Meng-Xue Zeng ◽  
Ren-Nian Wang ◽  
Zhou-Sheng Mo ◽  
Bi-Yu Tang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Elastic Properties ◽  
First Principles ◽  
First Principles Study

A first-principles study of the vibrational and thermodynamic properties of GaBixAs1-x alloys

2021 ◽  
Author(s):  
Yan Hong Shen ◽  
You Yu ◽  
Xiang Gang Kong ◽  
Jiang Deng ◽  
Xiao Feng Tian ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Study

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.

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