First Principles Investigations on the Controversy of Structural Phase Transitions in Thorium Dialuminide under Pressure

2021 ◽  
Author(s):  
Ashok Kumar Verma ◽  
Paritosh Modak
Keyword(s):  
Crystal Structure ◽  
Phase Transition ◽  
High Pressure ◽  
Phase Transitions ◽  
First Principles ◽  
Structural Phase ◽  
First Principles Calculations ◽  
Structural Phase Transitions ◽  
Structural Aspects

We study the high pressure structural aspects of thorium dialuminide, ThAl2, by performing evolutionary crystal structure searches and first principles calculations. We predict a phase transition from the ambient AlB2-type...

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 Structural phase transitions in VSe2: energetics, electronic structure and magnetism

2019 ◽  
Vol 21 (40) ◽  
pp. 22647-22653 ◽  
Author(s):  
Georgy V. Pushkarev ◽  
Vladimir G. Mazurenko ◽  
Vladimir V. Mazurenko ◽  
Danil W. Boukhvalov
Keyword(s):  
Electronic Structure ◽  
Phase Transitions ◽  
Electronic Properties ◽  
First Principles ◽  
Structural Phase ◽  
First Principles Calculations ◽  
Structural Phase Transitions

First principles calculations of the magnetic and electronic properties of VSe2 describing the transition between two structural phases (H,T) were performed.

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.

Structural phase transitions and superconductivity of YC2 from first-principles calculations

2019 ◽  
Vol 159 ◽  
pp. 120-126 ◽  
Author(s):  
Junling Xue ◽  
Yongliang Guo ◽  
Changdong Liu ◽  
Xinjun Sun ◽  
Wujie Qiu ◽  
...  
Keyword(s):  
Phase Transitions ◽  
First Principles ◽  
Structural Phase ◽  
First Principles Calculations ◽  
Structural Phase Transitions

Phase transition and electronic properties of SbI3: First-principles calculations

2017 ◽  
Vol 31 (18) ◽  
pp. 1750200 ◽  
Author(s):  
Xiao-Xiao Sun ◽  
Cong Li ◽  
Qing-Yu Hou ◽  
Yue Zhang
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
First Principles ◽  
Structural Phase ◽  
Relative Volume ◽  
First Principles Calculations ◽  
Volume Collapse ◽  
Pseudopotential Calculations ◽  
Indirect Band Gap

We have performed the first-principles pseudopotential calculations to investigate the structural phase transition and electronic properties of SbI3 considering several possible phases as a function of pressure from 0 GPa to 100 GPa. Our calculations show that this material undertakes a structural transformation from the R-3 phase to high-pressure [Formula: see text] phase at about 6.5 GPa with a relative volume collapse of 4.3%. We also have investigated the elastic properties and energy band structure of SbI3 under hydrostatic pressure. The calculation suggests that the R-3 phase is a semiconductor with an indirect band gap of about 2.16 eV at 0 Gpa. Under the influence of pressure, we have found that high-pressure [Formula: see text] phase has transformed to metal at about 55 GPa.

STRUCTURAL PHASE TRANSITIONS AND MECHANICAL PROPERTIES OF OsO2 UNDER HIGH PRESSURE

2010 ◽  
Vol 24 (22) ◽  
pp. 4269-4279 ◽  
Author(s):  
YONGCHENG LIANG ◽  
ANHU LI ◽  
QIUHONG SONG
Keyword(s):  
Mechanical Properties ◽  
High Pressure ◽  
Phase Transitions ◽  
First Principles ◽  
Structural Phase ◽  
Fluorite Phase ◽  
Structural Phase Transitions ◽  
Pseudopotential Calculations ◽  
Excellent Candidate ◽  
High Bulk

The structural phase transitions, mechanical properties and electronic structures of OsO 2 under high pressure are systemically investigated by the first-principles plane-wave basis pseudopotential calculations. The possible pressure-induced transition sequence in OsO 2 may be the rutile, pyrite and fluorite phases, and the stable CaCl 2 structure is not found. The fluorite phase has high bulk modulus (355.3 GPa), large shear modulus G (267.9 GPa), and huge elastic constant C44 (292.7 GPa), and consequently is an excellent candidate of superhard materials. Crystal structures, valence electron densities, band structures, DOS and PDOS of the rutile, pyrite and fluorite phases of OsO 2 have also been carefully analyzed to elucidate their mechanical properties.

Charging assisted structural phase transitions in monolayer InSe

2017 ◽  
Vol 19 (33) ◽  
pp. 22502-22508 ◽  
Author(s):  
Liangzhi Kou ◽  
Aijun Du ◽  
Yandong Ma ◽  
Ting Liao ◽  
Changfeng Chen
Keyword(s):  
Phase Transitions ◽  
Electronic Properties ◽  
First Principles ◽  
Structural Phase ◽  
First Principles Calculations ◽  
Structural Phase Transitions ◽  
Charge Doping

Two new phases of InSe with novel electronic properties have been identified by first-principles calculations; charge doping and substrates are suggested as feasible methods to stabilize these structures.

The high-pressure structural phase transitions of sodium bismuth titanate

2005 ◽  
Vol 220 (8) ◽  
Author(s):  
Pamela A. Thomas ◽  
Jens Kreisel ◽  
A. Michael Glazer ◽  
Pierre Bouvier ◽  
Quangzhong Jiang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Phase Transitions ◽  
Bismuth Titanate ◽  
Structural Phase ◽  
Structural Phase Transitions ◽  
Sodium Bismuth Titanate

AbstractThe crystal structure of sodium bismuth titanate, Na

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