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.

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.

Optical properties and magnetic-field-induced phase transitions in the ferroelectric state ofNi3V2O8: Experiments and first-principles calculations

2006 ◽  
Vol 74 (23) ◽  
Author(s):  
R. C. Rai ◽  
J. Cao ◽  
S. Brown ◽  
J. L. Musfeldt ◽  
D. Kasinathan ◽  
...  
Keyword(s):  
Magnetic Field ◽  
Optical Properties ◽  
Phase Transitions ◽  
First Principles ◽  
First Principles Calculations ◽  
Ferroelectric State

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.

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

High pressure phase transitions in SnO2 polymorphs by first-principles calculations

2014 ◽  
Vol 587 ◽  
pp. 638-645 ◽  
Author(s):  
I. Erdem ◽  
H.H. Kart ◽  
T. Cagin
Keyword(s):  
High Pressure ◽  
Phase Transitions ◽  
First Principles ◽  
High Pressure Phase ◽  
First Principles Calculations ◽  
Pressure Phase

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
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