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.

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.

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

First-principles investigation of structural phase transitions and electronic properties of CuGaSe2 up to 100GPa

2013 ◽  
Vol 67 ◽  
pp. 21-26 ◽  
Author(s):  
Hong-Tao Xue ◽  
Fu-Ling Tang ◽  
Wen-Jiang Lu ◽  
Yu-Dong Feng ◽  
Zhi-Min Wang ◽  
...  
Keyword(s):  
Phase Transitions ◽  
Electronic Properties ◽  
First Principles ◽  
Structural Phase ◽  
Structural Phase Transitions

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...

Structural phase transitions of LaScO3 from first principles

2021 ◽  
Vol 26 ◽  
pp. 102048
Author(s):  
Craig A.J. Fisher ◽  
Ayako Taguchi ◽  
Takafumi Ogawa ◽  
Akihide Kuwabara
Keyword(s):  
Phase Transitions ◽  
First Principles ◽  
Structural Phase ◽  
Structural Phase Transitions

Structural Phase Transitions, Electronic Properties, and Hardness of RuB4 under High Pressure in Comparison with FeB4 and OsB4

2020 ◽  
Vol 124 (27) ◽  
pp. 14804-14810
Author(s):  
Komsilp Kotmool ◽  
Prutthipong Tsuppayakorn-aek ◽  
Thanayut Kaewmaraya ◽  
Udomsilp Pinsook ◽  
Rajeev Ahuja ◽  
...  
Keyword(s):  
High Pressure ◽  
Phase Transitions ◽  
Electronic Properties ◽  
Structural Phase ◽  
Structural Phase Transitions

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.

STRUCTURAL AND MAGNETIC PHASE TRANSITIONS OF BiFeO3 INDUCED BY PRESSURE

2013 ◽  
Vol 06 (03) ◽  
pp. 1350026 ◽  
Author(s):  
HONG-JIAN FENG ◽  
XIAOYUN HU ◽  
HUIJUAN CHEN
Keyword(s):  
Phase Transitions ◽  
First Principles ◽  
Magnetic Phase ◽  
Structural Phase ◽  
Orthorhombic Phase ◽  
Magnetic Phase Transitions ◽  
Ferromagnetic Transition ◽  
First Principles Calculations ◽  
First Order ◽  
Pressure Region

First-principles calculations on BiFeO3 under low-pressure region show that the rhombohedral-monoclinic and rhombohedral-orthorhombic phase transitions can be found around the critical pressure value, ~9 GPa.We suggest that the structure involve the combination of these three phases and change to the pure orthorhombic phase gradually as pressure is beyond the critical value. Moreover, it is a first-order structural phase transition, accompanied with antiferromagnetic–ferromagnetic transition.

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