First principle calculations of structural phase transition and electronic properties in AmTe

2015 ◽  
Author(s):  
Jagdeesh Pataiya ◽  
Mahendra Aynyas ◽  
C. Makode ◽  
A. Singh ◽  
S. P. Sanyal
Keyword(s):  
Phase Transition ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
Structural Phase ◽  
First Principle ◽  
First Principle Calculations

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.

Theoretical aspects in structural distortion and the electronic properties of lithium peroxide under high pressure

2018 ◽  
Vol 20 (14) ◽  
pp. 9488-9497 ◽  
Author(s):  
Pornmongkol Jimlim ◽  
Komsilp Kotmool ◽  
Udomsilp Pinsook ◽  
Suttichai Assabumrungrat ◽  
Rajeev Ahuja ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
Structural Distortion ◽  
First Principles Calculations ◽  
Lithium Peroxide

The structural phase transition and electronic properties of Li2O2 under pressures up to 500 GPa have been investigated using first-principles calculations.

scholarly journals DFT Calculations of the Structural, Mechanical, and Electronic Properties of TiV Alloy Under High Pressure

Symmetry ◽  
2019 ◽  
Vol 11 (8) ◽  
pp. 972 ◽  
Author(s):  
Fang Yu ◽  
Yu Liu
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
Density Functional ◽  
Structural Phase ◽  
Applied Pressure ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Dimensionless Ratio

A calculation program based on the density functional theory (DFT) is applied to study the structural, mechanical, and electronic properties of TiV alloys with symmetric structure under high pressure. We calculate the dimensionless ratio, elastic constants, shear modulus, Young’s modulus, bulk modulus, ductile-brittle transition, material anisotropy, and Poisson’s ratio as functions of applied pressure. Results suggest that the critical pressure of structural phase transition is 42.05 GPa for the TiV alloy, and structural phase transition occurs when the applied pressure exceeds 42.05 GPa. High pressure can improve resistance to volume change, as well as the ductility and atomic bonding, but the strongest resistances to elastic and shear deformation occur at P = 5   GPa for TiV alloy. Furthermore, the results of the density of states (DOS) indicate that the TiV alloy presents metallicity. High pressure disrupts the structural stability of the TiV alloy with symmetry, thereby inducing structural phase transition.

ChemInform Abstract: Structural Phase Transition, Elastic Properties and Electronic Properties of Chalcopyrite CuAlX2(X: S, Se, Te)

ChemInform ◽  
2010 ◽  
Vol 41 (6) ◽  
Author(s):  
A. Abdellaoui ◽  
M. Ghaffour ◽  
M. Bouslama ◽  
S. Benalia ◽  
A. Ouerdane ◽  
...  
Keyword(s):  
Phase Transition ◽  
Electronic Properties ◽  
Elastic Properties ◽  
Structural Phase Transition ◽  
Structural Phase

Pressure-induced structural phase transition in Li4Ge

CrystEngComm ◽  
2018 ◽  
Vol 20 (39) ◽  
pp. 5949-5954 ◽  
Author(s):  
Chun-Mei Hao ◽  
Yunguo Li ◽  
Qiang Zhu ◽  
Xin-Yi Chen ◽  
Zhan-Xin Wang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Phase Transition ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structure Prediction ◽  
Structural Phase ◽  
Crystal Structure Prediction ◽  
First Principles Calculations ◽  
Structural Dynamic

The structural, dynamic, elastic, and electronic properties of Li4Ge were investigated by means of evolutionary crystal structure prediction in conjunction with first-principles calculations.

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