Electronic structures and structural phase transition mechanism of from first-principles calculations

2013 ◽  
Vol 408 ◽  
pp. 110-114 ◽  
Author(s):  
San-Dong Guo ◽  
Bang-Gui Liu
Keyword(s):  
Phase Transition ◽  
Structural Phase Transition ◽  
First Principles ◽  
Electronic Structures ◽  
Structural Phase ◽  
First Principles Calculations ◽  
Transition Mechanism

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.

The structural phase transition and elastic properties of zirconia under high pressure from first-principles calculations

2011 ◽  
Vol 13 (5) ◽  
pp. 938-943 ◽  
Author(s):  
HaiSheng Ren ◽  
Bo Zhu ◽  
Jun Zhu ◽  
YanJun Hao ◽  
BaiRu Yu ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Elastic Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
First Principles Calculations

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

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.

scholarly journals Pressure-induced structural phase transition in CeNi: X-ray and neutron scattering studies and first-principles calculations

2015 ◽  
Vol 92 (5) ◽  
Author(s):  
A. Mirmelstein ◽  
A. Podlesnyak ◽  
Antonio M. dos Santos ◽  
G. Ehlers ◽  
O. Kerbel ◽  
...  
Keyword(s):  
Phase Transition ◽  
Neutron Scattering ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
First Principles Calculations ◽  
X Ray

Structural Phase Transition and Electronic Properties of MgCe under High Pressure from First-Principles Calculations

2014 ◽  
Vol 577 ◽  
pp. 102-107
Author(s):  
Qiu Xiang Liu ◽  
De Ping Lu ◽  
Rui Jun Zhang ◽  
Lei Lu ◽  
Shi Fang Xie
Keyword(s):  
Phase Transition ◽  
Ground State ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
High Pressures ◽  
Local Density ◽  
Structural Phase ◽  
First Principles Calculations ◽  
Functional Theory

The structural stability of MgCe under high pressures has been investigated by using the first-principles plane-wave pseudopotential density functional theory within the local density approximation (LDA). The obtained results predict that MgCe in the Ba structure is predicted to be the most stable structure corresponding to the ground state, because of lowest total energy. MgCe undergoes a pressure-induced phase transition from the Ba structure to B32 structure at 36 GPa. And no further transition is found up to 120 GPa. In addition, the electronic structures of four structures of MgCe are also calculated and discussed.

The structural phase transition and phase stability of TiO2(P42/nmc) under high pressure from first-principles calculations

2015 ◽  
Vol 91 (1) ◽  
pp. 015701
Author(s):  
Hai-Kuan Dong ◽  
Ming-Biao Li ◽  
Guo-Quan Qi ◽  
Xiao-Ming Xiu ◽  
Li-Bin Shi
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Structural Phase Transition ◽  
Phase Stability ◽  
First Principles ◽  
Structural Phase ◽  
First Principles Calculations
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