First-Principles Study of the α–β Phase Transition of Ferroelectric Poly(vinylidene difluoride): Observation of Multiple Transition Pathways

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

Download Full-text

First-principles study of phase transition and structural properties of AlAs

Materials Chemistry and Physics ◽

10.1016/j.matchemphys.2009.06.006 ◽

2009 ◽

Vol 117 (2-3) ◽

pp. 373-376 ◽

Cited By ~ 7

Author(s):

Hai-Yan Wang ◽

Xu-Sheng Li ◽

Chang-Yun Li ◽

Kuang-Fei Wang

Keyword(s):

Phase Transition ◽

Structural Properties ◽

First Principles ◽

First Principles Study

Download Full-text

Pressure induced structural and magnetic phase transition in magnesium nitrides MgNx (x = 1, 2, 3): A first principles study

10.1063/1.4872487 ◽

2014 ◽

Cited By ~ 1

Author(s):

R. Rajeswarapalanichamy ◽

G. Sudhapriyanga ◽

A. Jemmy Cinthia ◽

M. Santhosh ◽

A. Murugan

Keyword(s):

Phase Transition ◽

Magnetic Phase Transition ◽

First Principles ◽

Magnetic Phase ◽

First Principles Study

Download Full-text

First principles study on elastic properties and phase transition of NpN

Journal of Nuclear Materials ◽

10.1016/j.jnucmat.2010.04.006 ◽

2010 ◽

Vol 401 (1-3) ◽

pp. 113-117 ◽

Cited By ~ 11

Author(s):

Hiroki Shibata ◽

Tomohito Tsuru ◽

Masaru Hirata ◽

Yoshiyuki Kaji

Keyword(s):

Phase Transition ◽

Elastic Properties ◽

First Principles ◽

First Principles Study

Download Full-text

First-Principles Study of the γ Angle Deformation Path in the Wurtzite-to-Rocksalt Phase Transition in Aluminum Nitride

Chinese Physics Letters ◽

10.1088/0256-307x/27/9/096402 ◽

2010 ◽

Vol 27 (9) ◽

pp. 096402 ◽

Cited By ~ 1

Author(s):

Cai Ying-Xiang ◽

Xu Rui

Keyword(s):

Phase Transition ◽

Aluminum Nitride ◽

First Principles ◽

Deformation Path ◽

First Principles Study ◽

Rocksalt Phase

Download Full-text

Pressure induced phase transition and superconducting properties of PtH and IrH: a first principles study

The Journal of Atomic and Molecular Sciences ◽

10.4208/jams.041313.062213a ◽

2014 ◽

Vol 5 (1) ◽

pp. 64-80 ◽

Cited By ~ 1

Author(s):

R. Rajeswarapalanichamy

Keyword(s):

Phase Transition ◽

First Principles ◽

Superconducting Properties ◽

First Principles Study

Download Full-text

High-pressure formation of antimony nitrides: a first-principles study

RSC Advances ◽

10.1039/c9ra09438e ◽

2020 ◽

Vol 10 (5) ◽

pp. 2448-2452

Author(s):

Lili Lian ◽

Yan Liu ◽

Da Li ◽

Shuli Wei

Keyword(s):

Phase Transition ◽

High Pressure ◽

Electronic Properties ◽

Structural Phase Transition ◽

First Principles ◽

Structural Phase ◽

First Principles Study ◽

Bonding Properties ◽

First Principles Method

The structural phase transition, electronic properties, and bonding properties of antimony nitrides have been studied by using a first principles method.

Download Full-text