Understanding shear-induced sp2 -to- sp3 phase transitions in glassy carbon at low pressure using first-principles calculations

2018 ◽  
Vol 98 (1) ◽  
Author(s):  
Libin Wen ◽  
Hong Sun
Keyword(s):  
Phase Transitions ◽  
Glassy Carbon ◽  
First Principles ◽  
Low Pressure ◽  
First Principles Calculations

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 High-pressure phase transitions in rubidium and caesium hydroxides

2016 ◽  
Vol 18 (24) ◽  
pp. 16527-16534 ◽  
Author(s):  
Andreas Hermann
Keyword(s):  
High Pressure ◽  
Phase Transitions ◽  
First Principles ◽  
Phase Evolution ◽  
High Pressure Phase ◽  
First Principles Calculations ◽  
Pressure Phase

First-principles calculations on the phase evolution of RbOH and CsOH under compression suggest new high-pressure phases in both compounds.

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.

Low-pressure superconductivity in lithium-doped methane predicted by first principles

2020 ◽  
pp. 2150032
Author(s):  
Ning Lu ◽  
Yu-Long Hai ◽  
Hai-Yan Lv ◽  
Wen-Jie Li ◽  
Chun-Lei Yang ◽  
...  
Keyword(s):  
Charge Transfer ◽  
High Temperature ◽  
Crystal Field ◽  
First Principles ◽  
Pressure Range ◽  
High Temperature Superconductor ◽  
Low Pressure ◽  
First Principles Calculations ◽  
A Charge ◽  
Low Pressures

To explore the high-temperature superconductor at low pressures, we have investigated the crystal structures, electronic properties, and possible superconductivity in the case of methane (CH4) doped by lithium in the pressure range of [Formula: see text][Formula: see text]GPa, based on the first-principles calculations. The results show that Li-intercalated CH4 (Lix(CH4)[Formula: see text]) can realize metallization and superconductivity at low pressures, even 5[Formula: see text]GPa. We find that there is a charge transfer between Li and CH4, but the metallization is driven by the change of crystal field induce by doping instead of charge transfer. The critical temperture is predicted from 3.8[Formula: see text]K at 5[Formula: see text]GPa for LiCH4 to 12.1[Formula: see text]K at 100[Formula: see text]GPa for Li(CH4)4. The low-pressure superconductivity of Lix(CH4)[Formula: see text] can be further optimized by adjusting component and pressure.

Microscopic origin of pressure-induced phase-transitions in urea: a detailed investigation through first principles calculations

2019 ◽  
Vol 21 (2) ◽  
pp. 884-900 ◽  
Author(s):  
B. Moses Abraham ◽  
B. Adivaiah ◽  
G. Vaitheeswaran
Keyword(s):  
Phase Transitions ◽  
First Principles ◽  
Acoustic Mode ◽  
First Principles Calculations ◽  
Stability Criteria ◽  
Mode Softening ◽  
Microscopic Origin

Pressure induced phase transitions of urea are identified. The violation of Born stability criteria in the P212121 structure along with acoustic mode softening in the U–R direction are responsible for P212121 → P21212.

Vibrational Spectroscopic Study of Subtle Phase Transitions in Alkali Borohydrides: Comparison with First-Principles Calculations

2013 ◽  
Vol 117 (2) ◽  
pp. 876-883 ◽  
Author(s):  
Nina Verdal ◽  
Terrence J. Udovic ◽  
Wei Zhou ◽  
John J. Rush ◽  
Daniel J. De Vries ◽  
...  
Keyword(s):  
Phase Transitions ◽  
Spectroscopic Study ◽  
First Principles ◽  
First Principles Calculations
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