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.

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 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.

Structural phase transition, electronic, elastic, and vibrational properties of LiAl intermetallic compound: insights from first-principles calculations

2017 ◽  
Vol 95 (8) ◽  
pp. 691-698
Author(s):  
Y. Mogulkoc ◽  
Y.O. Ciftci ◽  
G. Surucu
Keyword(s):  
Phase Transition ◽  
Density Of States ◽  
Structural Phase Transition ◽  
First Principles ◽  
Density Functional ◽  
Structural Phase ◽  
Type Structure ◽  
Vibrational Properties ◽  
First Principles Calculations ◽  
Electronic Band

Using the first-principles calculations based on density functional theory (DFT), the structural, elastic, electronic, and vibrational properties of LiAl have been explored within the generalized gradient approximation (GGA) using the Vienna ab initio simulation package (VASP). The results demonstrate that LiAl compound is stable in the NaTl-type structure (B32) at ambient pressure, which is in good agreement with the experimental results and there is a structural phase transition from NaTl-type structure (B32) to CsCl-type structure (B2) at around 22.2 GPa pressure value. The pressure effects on the elastic properties have been discussed and the elastic property calculation indicates that the elastic instability could provide a phase transition driving force according to the variations relation of the elastic constant versus pressure. To gain further information about this, we also have investigated the other elastic parameters (i.e., Zener anisotropy factor, Poisson’s ratio, Young’s modulus, and isotropic shear modulus). The electronic band structure, total and partial density of states, phonon dispersion curves, and one-phonon density of states of B2 and B32 phases are also presented with results.

First-principles calculations for structural phase transition of LixFeS2

2008 ◽  
Vol 69 (5-6) ◽  
pp. 1353-1355 ◽  
Author(s):  
Atsushi Honda ◽  
Shin’ichi Higai ◽  
Nobuyuki Wada ◽  
Yukio Sakabe
Keyword(s):  
Phase Transition ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
First Principles Calculations
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