First-principles study of the high-pressure phase transition inZnAl2O4andZnGa2O4: From cubic spinel to orthorhombic post-spinel structures

Physical Review B ◽

10.1103/physrevb.79.214103 ◽

2009 ◽

Vol 79 (21) ◽

Author(s):

Sinhué López ◽

A. H. Romero ◽

P. Rodríguez-Hernández ◽

A. Muñoz

Keyword(s):

Phase Transition ◽

High Pressure ◽

First Principles ◽

High Pressure Phase ◽

First Principles Study ◽

High Pressure Phase Transition ◽

Spinel Structures ◽

Download Full-text

First-principles study on the high-pressure phase transition and elasticity of KAlSi3O8 hollandite

American Mineralogist ◽

10.2138/am.2013.4077 ◽

2012 ◽

Vol 98 (1) ◽

pp. 207-218 ◽

Author(s):

K. Kawai ◽

T. Tsuchiya

Keyword(s):

Phase Transition ◽

High Pressure ◽

First Principles ◽

High Pressure Phase ◽

First Principles Study ◽

High Pressure Phase Transition ◽

Download Full-text

First-principles study of the high pressure phase transition and lattice dynamics of cerium

Physica B Condensed Matter ◽

10.1016/j.physb.2010.11.083 ◽

2011 ◽

Vol 406 (3) ◽

pp. 669-675 ◽

Author(s):

Cui-E Hu ◽

Zhao-Yi Zeng ◽

Lin Zhang ◽

Xiang-Rong Chen ◽

Ling-Cang Cai

Keyword(s):

Phase Transition ◽

High Pressure ◽

First Principles ◽

Lattice Dynamics ◽

High Pressure Phase ◽

First Principles Study ◽

High Pressure Phase Transition ◽

Download Full-text

Pressure-dependent elastic constants and sound velocities of wurtzite SiC, GaN, InN, ZnO, and CdSe, and their relation to the high-pressure phase transition: A first-principles study

Physical Review B ◽

10.1103/physrevb.82.035201 ◽

2010 ◽

Vol 82 (3) ◽

Author(s):

Kanoknan Sarasamak ◽

Sukit Limpijumnong ◽

Walter R. L. Lambrecht

Keyword(s):

Phase Transition ◽

High Pressure ◽

Elastic Constants ◽

First Principles ◽

High Pressure Phase ◽

First Principles Study ◽

High Pressure Phase Transition ◽

Pressure Phase ◽

Sound Velocities

Download Full-text

Mechanical and thermodynamic properties of ZrO2 under high-pressure phase transition: A first-principles study

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2014.08.114 ◽

2015 ◽

Vol 622 ◽

pp. 504-512 ◽

Author(s):

Wei Wang ◽

Zuozhong Liang ◽

Xianglong Han ◽

Jianfeng Chen ◽

Chunyu Xue ◽

...

Keyword(s):

Phase Transition ◽

High Pressure ◽

Thermodynamic Properties ◽

First Principles ◽

High Pressure Phase ◽

First Principles Study ◽

High Pressure Phase Transition ◽

Download Full-text

High-pressure phase transition and thermodynamic properties from first-principles calculations: Application to cubic copper iodide

Materials Chemistry and Physics ◽

10.1016/j.matchemphys.2017.10.016 ◽

2018 ◽

Vol 203 ◽

pp. 362-373 ◽

Author(s):

Nadhira Bioud ◽

Kamel Kassali ◽

Xiao-Wei Sun ◽

Ting Song ◽

Rabah Khenata ◽

...

Keyword(s):

Phase Transition ◽

High Pressure ◽

Thermodynamic Properties ◽

First Principles ◽

High Pressure Phase ◽

First Principles Calculations ◽

Copper Iodide ◽

High Pressure Phase Transition ◽

Download Full-text

High pressure phase transition and phonon-dispersion relations of BeO calculated by first-principles method

Acta Physica Sinica ◽

10.7498/aps.59.8755 ◽

2010 ◽

Vol 59 (12) ◽

pp. 8755

Author(s):

Yuan Peng-Fei ◽

Zhu Wen-Jun ◽

Xu Ji-An ◽

Liu Shao-Jun ◽

Jing Fu-Qian

Keyword(s):

Phase Transition ◽

High Pressure ◽

First Principles ◽

Phonon Dispersion ◽

Dispersion Relations ◽

High Pressure Phase ◽

High Pressure Phase Transition ◽

Pressure Phase ◽

Phonon Dispersion Relations ◽

First Principles Method

Download Full-text

First-principles calculations of high-pressure phase transition of TiO2 during decompression: From baddeleyite-type TiO2 to α-PbO2-type TiO2

Journal of Applied Physics ◽

10.1063/1.4961714 ◽

2016 ◽

Vol 120 (14) ◽

pp. 142108

Author(s):

Hidenobu Murata ◽

Takashi Taniguchi ◽

Isao Tanaka

Keyword(s):

Phase Transition ◽

High Pressure ◽

First Principles ◽

High Pressure Phase ◽

First Principles Calculations ◽

High Pressure Phase Transition ◽

Download Full-text

High pressure phase transition of Ce–La alloy from first-principles calculations

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2015.04.001 ◽

2015 ◽

Vol 640 ◽

pp. 201-204

Author(s):

Zhao-Yi Zeng ◽

Cui-E. Hu ◽

Zhi-Guo Li ◽

Wei Zhang ◽

Ling-Cang Cai

Keyword(s):

Phase Transition ◽

High Pressure ◽

First Principles ◽

High Pressure Phase ◽

First Principles Calculations ◽

High Pressure Phase Transition ◽

Download Full-text

First-principles prediction of the high-pressure phase transition and electronic structure of FeO: Implications for the chemistry of the lower mantle and core

Geophysical Research Letters ◽

10.1029/94gl03010 ◽

1995 ◽

Vol 22 (8) ◽

pp. 1001-1004 ◽

Author(s):

David M. Sherman ◽

Henri J. F. Jansen

Keyword(s):

Phase Transition ◽

High Pressure ◽

Electronic Structure ◽

First Principles ◽

Lower Mantle ◽

High Pressure Phase ◽

High Pressure Phase Transition ◽

Download Full-text

First-principles calculations of structure and high pressure phase transition in gallium nitride

Chinese Physics ◽

10.1088/1009-1963/16/12/036 ◽

2007 ◽

Vol 16 (12) ◽

pp. 3772-3776 ◽

Author(s):

Tan Li-Na ◽

Hu Cui-E ◽

Yu Bai-Ru ◽

Chen Xiang-Rong

Keyword(s):

Phase Transition ◽

High Pressure ◽

Gallium Nitride ◽

First Principles ◽

High Pressure Phase ◽

First Principles Calculations ◽

High Pressure Phase Transition ◽

Download Full-text