Pressure-induced Reconstructive Phase Transitions, Polarization with Metallicity, and Enhanced Hardness in Antiperovskite MgCNi3

2021 ◽  
Author(s):  
Yingqi Cui ◽  
Hao Cheng ◽  
Hao Tian ◽  
Chenggang Li ◽  
Yanan Tang ◽  
...  
Keyword(s):  
Phase Transitions ◽  
Hydrostatic Pressure ◽  
Crystal Structures ◽  
First Principles ◽  
Strain Engineering ◽  
First Principles Calculations ◽  
Electrical Polarization

In general, hydrostatic pressure can suppress electrical polarization, instead of creating and/or enhancing polarization like strain engineering. Here, a combination of first-principles calculations and CALYPSO crystal structures prediction is used...

New Insights into the Crystal Structures of Plutonium Hydrides from First-Principles Calculations

2018 ◽  
Vol 122 (18) ◽  
pp. 10103-10112 ◽  
Author(s):  
Shichang Li ◽  
Bingyun Ao ◽  
Xiaoqiu Ye ◽  
Ruizhi Qiu ◽  
Tao Gao
Keyword(s):  
Crystal Structures ◽  
First Principles ◽  
First Principles Calculations

Strain engineering and electric field tunable of the electronic properties of two-dimensional ZnGeN2 monolayer

2021 ◽  
Author(s):  
Thi Nga Do ◽  
Son-Tung Nguyen ◽  
Khang Pham
Keyword(s):  
Electric Field ◽  
Electronic Properties ◽  
First Principles ◽  
Strain Engineering ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Structural And Electronic Properties

In this work, by means of the first-principles calculations, we investigate the structural and electronic properties of a two-dimensional ZnGeN2 monolayer as well as the effects of strains and electric...

scholarly journals Discovery of zirconium dioxides for the design of better oxygen-ion conductors using efficient algorithms beyond data mining

RSC Advances ◽  
2018 ◽  
Vol 8 (45) ◽  
pp. 25534-25545 ◽  
Author(s):  
Joohwi Lee ◽  
Nobuko Ohba ◽  
Ryoji Asahi
Keyword(s):  
Data Mining ◽  
Regression Analysis ◽  
Evolutionary Algorithms ◽  
Crystal Structures ◽  
First Principles ◽  
Efficient Algorithms ◽  
First Principles Calculations ◽  
Oxygen Ion Conductivity ◽  
Oxygen Ion ◽  
Oxygen Ion Conductors

Search for crystal structures of ZrO2 with higher oxygen-ion conductivity by evolutionary algorithms, first-principles calculations, and regression analysis.

scholarly journals Structural and electronic phase transitions ofThS2from first-principles calculations

2016 ◽  
Vol 94 (13) ◽  
Author(s):  
Yongliang Guo ◽  
Changying Wang ◽  
Wujie Qiu ◽  
Xuezhi Ke ◽  
Ping Huai ◽  
...  
Keyword(s):  
Phase Transitions ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic Phase

Spin-manipulated phonon dynamics during magnetic phase transitions in triangular lattice antiferromagnet CuCr1−xMgxO2 semiconductor films

RSC Advances ◽  
2016 ◽  
Vol 6 (32) ◽  
pp. 27136-27142 ◽  
Author(s):  
Xurui Li ◽  
Junyong Wang ◽  
Jinzhong Zhang ◽  
Yawei Li ◽  
Zhigao Hu ◽  
...  
Keyword(s):  
Phase Transitions ◽  
First Principles ◽  
Magnetic Phase ◽  
Magnetic Phase Transitions ◽  
First Principles Calculations ◽  
Semiconductor Films ◽  
Temperature Dependent ◽  
Phonon Spectra ◽  
Phonon Dynamics ◽  
Triangular Lattice Antiferromagnet

The temperature-dependent phonon spectra and magnetoresistance of CuCr1−xMgxO2 films have been studied, combined with 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.

scholarly journals Equibiaxial Strained Oxygen Adsorption on Pristine Graphene, Nitrogen/Boron Doped Graphene, and Defected Graphene

Materials ◽  
2020 ◽  
Vol 13 (21) ◽  
pp. 4945
Author(s):  
Li-Hua Qu ◽  
Xiao-Long Fu ◽  
Chong-Gui Zhong ◽  
Peng-Xia Zhou ◽  
Jian-Min Zhang
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Compressive Strain ◽  
Oxygen Adsorption ◽  
Strain Engineering ◽  
Pristine Graphene ◽  
First Principles Calculations ◽  
Boron Doped ◽  
Calculation Results ◽  
Doped Graphene

We report first-principles calculations on the structural, mechanical, and electronic properties of O2 molecule adsorption on different graphenes (including pristine graphene (G–O2), N(nitrogen)/B(boron)-doped graphene (G–N/B–O2), and defective graphene (G–D–O2)) under equibiaxial strain. Our calculation results reveal that G–D–O2 possesses the highest binding energy, indicating that it owns the highest stability. Moreover, the stabilities of the four structures are enhanced enormously by the compressive strain larger than 2%. In addition, the band gaps of G–O2 and G–D–O2 exhibit direct and indirect transitions. Our work aims to control the graphene-based structure and electronic properties via strain engineering, which will provide implications for the application of new elastic semiconductor devices.

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