A first principle study of pressure-induced effects on phase transitions, band structures and elasticity of zinc oxide

Materials Science in Semiconductor Processing ◽

10.1016/j.mssp.2014.02.029 ◽

2014 ◽

Vol 23 ◽

pp. 63-71 ◽

Author(s):

Fang-Guang Kuang ◽

Xiao-Yu Kuang ◽

Shu-Ying Kang ◽

Ming-Min Zhong ◽

Ai-Jie Mao

Keyword(s):

Phase Transitions ◽

First Principle ◽

Band Structures

Download Full-text

The pressure-effects on phase transitions, band structures, electronic and elastic properties of ternary compounds ZnXP2 (X = Si, Ge, Sn) by first principle calculations

Materials Research Express ◽

10.1088/2053-1591/aae11e ◽

2018 ◽

Vol 5 (12) ◽

pp. 126303 ◽

Author(s):

Hui Liu ◽

Beijun Zhao ◽

You Yu ◽

Zhiyu He ◽

Jianping Xiao ◽

...

Keyword(s):

Phase Transitions ◽

Elastic Properties ◽

Pressure Effects ◽

First Principle ◽

Band Structures ◽

Ternary Compounds ◽

First Principle Calculations

Download Full-text

Quasiparticle self-consistent GW band structures and high-pressure phase transitions of LiGaO2 and NaGaO2

Physical Review B ◽

10.1103/physrevb.103.045201 ◽

2021 ◽

Vol 103 (4) ◽

Author(s):

Santosh Kumar Radha ◽

Amol Ratnaparkhe ◽

Walter R. L. Lambrecht

Keyword(s):

High Pressure ◽

Phase Transitions ◽

High Pressure Phase ◽

Band Structures ◽

Self Consistent ◽

Download Full-text

The effect of vacancies on the optical properties and plasmonic states of zinc oxide: A first-principle study

Materials Research Express ◽

10.1088/2053-1591/aac92b ◽

2018 ◽

Vol 5 (6) ◽

pp. 066303 ◽

Author(s):

Shibghatullah Muhammady ◽

Yudhi Kurniawan ◽

Muhammad Abiyyu Kenichi Purbayanto ◽

Yudi Darma

Keyword(s):

Optical Properties ◽

First Principle

Download Full-text

Pressure-induced phase transitions, electronic, elastic and vibrational properties of zinc oxide under high pressure

Indian Journal of Physics ◽

10.1007/s12648-018-01365-8 ◽

2019 ◽

Vol 93 (8) ◽

pp. 979-989 ◽

Author(s):

Cihan Kürkçü ◽

Ziya Merdan ◽

Çağatay Yamçıçıer

Keyword(s):

High Pressure ◽

Phase Transitions ◽

Vibrational Properties

Download Full-text

Hexakis(acetato)oxotetrazinc, a well-tailored molecular model of zinc oxide. An experimental and theoretical investigation of the electronic structure of Zn4O(acetate)6 and ZnO by means of UV and x-ray photoelectron spectroscopies and first principle local density molecular cluster calculations

Inorganic Chemistry ◽

10.1021/ic00035a008 ◽

1992 ◽

Vol 31 (9) ◽

pp. 1558-1565 ◽

Author(s):

Renzo Bertoncello ◽

Marco Bettinelli ◽

Maurizio Casarin ◽

Antonino Gulino ◽

Eugenio Tondello ◽

...

Keyword(s):

Electronic Structure ◽

Theoretical Investigation ◽

Local Density ◽

Molecular Model ◽

Molecular Cluster ◽

First Principle ◽

X Ray ◽

Cluster Calculations

Download Full-text

The phase transitions and electronic structures of crystalline BeF2 under high-pressure: First-principle calculations

Solid State Communications ◽

10.1016/j.ssc.2013.06.007 ◽

2013 ◽

Vol 169 ◽

pp. 14-19 ◽

Author(s):

Fei Yu ◽

Ming Xu ◽

Ming Jiang ◽

Jiu-Xun Sun

Keyword(s):

High Pressure ◽

Phase Transitions ◽

Electronic Structures ◽

First Principle ◽

First Principle Calculations

Download Full-text

Electronic phase transitions in transparent zinc oxide thin films

10.1117/12.2027431 ◽

2013 ◽

Author(s):

A. R. Poghosyan ◽

N. R. Aghamalyan ◽

R. Guo ◽

Y. A. Kafadaryan ◽

R. K. Hovsepyan ◽

...

Keyword(s):

Phase Transitions ◽

Oxide Thin Films ◽

Electronic Phase

Download Full-text

First-Principle Calculations of Structure, Lattice Dynamics and Phase Transitions

Ferroelectrics ◽

10.1080/00150190210994 ◽

2002 ◽

Vol 267 (1) ◽

pp. 175-182

Author(s):

K. Parlinski

Keyword(s):

Phase Transitions ◽

Lattice Dynamics ◽

First Principle ◽

First Principle Calculations

Download Full-text

First-principle study of pressure-induced phase transitions and electronic properties of electride Y2C

Solid State Communications ◽

10.1016/j.ssc.2017.08.016 ◽

2017 ◽

Vol 266 ◽

pp. 34-38 ◽

Author(s):

Caihui Feng ◽

Jingfeng Shan ◽

Aoshu Xu ◽

Yang Xu ◽

Meiguang Zhang ◽

...

Keyword(s):

Phase Transitions ◽

Electronic Properties ◽

First Principle

Download Full-text

The role of electron–nuclear coupling on multi-state photoelectron spectra, scattering processes and phase transitions

Physical Chemistry Chemical Physics ◽

10.1039/d0cp04052e ◽

2020 ◽

Vol 22 (47) ◽

pp. 27496-27524

Author(s):

Joy Dutta ◽

Soumya Mukherjee ◽

Koushik Naskar ◽

Sandip Ghosh ◽

Bijit Mukherjee ◽

...

Keyword(s):

Phase Transitions ◽

Photoelectron Spectra ◽

First Principle ◽

This article presents development of first principle based Beyond Born–Oppenheimer theory and its applications in conjunction with Jahn–Teller theory.

Download Full-text