Phase Transition and Optical Properties of Solid Oxygen under High Pressure: A Density Functional Theory Study

Chinese Physics Letters ◽

10.1088/0256-307x/25/7/076 ◽

2008 ◽

Vol 25 (7) ◽

pp. 2610-2613 ◽

Author(s):

Liu Yan-Hui ◽

Tian Fu-Bo ◽

Ma Yan-Ming ◽

He Zhi ◽

Cui Tian ◽

...

Keyword(s):

Phase Transition ◽

Density Functional Theory ◽

High Pressure ◽

Optical Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Download Full-text

Phase transition, electronic and optical properties of Si3N4 new phases at high pressure with density functional theory

Acta Physica Sinica ◽

10.7498/aps.63.047101 ◽

2014 ◽

Vol 63 (4) ◽

pp. 047101

Author(s):

Yu Ben-Hai ◽

Chen Dong

Keyword(s):

Phase Transition ◽

Density Functional Theory ◽

High Pressure ◽

Optical Properties ◽

Density Functional ◽

Functional Theory ◽

Electronic And Optical Properties

Download Full-text

The mechanical, electronic and optical properties of KH under high pressure: a density functional theory study

Materials Research Express ◽

10.1088/2053-1591/aa5f1b ◽

2017 ◽

Vol 4 (3) ◽

pp. 036201 ◽

Author(s):

An Xinyou ◽

Geng Feng ◽

Ren Weiyi ◽

Yang Hui ◽

He Ziqi ◽

...

Keyword(s):

Density Functional Theory ◽

High Pressure ◽

Optical Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic And Optical Properties

Download Full-text

Near-edge X-ray absorption fine structure of solid oxygen under high pressure: A density functional theory study

Solid State Communications ◽

10.1016/j.ssc.2008.04.041 ◽

2008 ◽

Vol 147 (3-4) ◽

pp. 126-129 ◽

Author(s):

Yanhui Liu ◽

Fubo Tian ◽

Xilian Jin ◽

Defang Duan ◽

Dawei Zhou ◽

...

Keyword(s):

Density Functional Theory ◽

High Pressure ◽

Fine Structure ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

X Ray ◽

Absorption Fine ◽

Solid Oxygen ◽

X Ray Absorption

Download Full-text

Density functional theory study of structural, electronic and optical properties of cobalt-doped BaSnO3

Materials Science in Semiconductor Processing ◽

10.1016/j.mssp.2021.106220 ◽

2022 ◽

Vol 137 ◽

pp. 106220

Author(s):

S. Chahib ◽

D. Fasquelle ◽

G. Leroy

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic And Optical Properties

Download Full-text

A Density Functional Theory Study on Nonlinear Optical Properties of Double Cage Excess Electron Compounds: Theoretically Design M[Cu(Ag)@(NH 3 ) n ](M = Be, Mg and Ca; n = 1–3)

Journal of Computational Chemistry ◽

10.1002/jcc.25371 ◽

2018 ◽

Vol 40 (9) ◽

pp. 971-979 ◽

Author(s):

Yan Ying Liang ◽

Bo Li ◽

Xuan Xu ◽

Feng Long Gu ◽

Chaoyuan Zhu

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Excess Electron ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electron Compounds

Download Full-text

The effect of oxide shell thickness on the structural, electronic, and optical properties of Si-SiO2 core-shell nano-crystals: A (time dependent)density functional theory study

Journal of Applied Physics ◽

10.1063/1.4945392 ◽

2016 ◽

Vol 119 (14) ◽

pp. 144302 ◽

Author(s):

Sanaz Nazemi ◽

Mahdi Pourfath ◽

Ebrahim Asl Soleimani ◽

Hans Kosina

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Shell Thickness ◽

Time Dependent ◽

Oxide Shell ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

Download Full-text

Density functional theory study of electronic and optical properties of ScN nitride in NaCl-B1, CsCl-B2, ZB-B3 and NiAs-B8 phases

Bulletin of Materials Science ◽

10.1007/s12034-021-02601-4 ◽

2022 ◽

Vol 45 (1) ◽

Author(s):

Bhila Oliver Mnisi

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic And Optical Properties

Download Full-text

Density Functional Theory Study on the Electronic Structure and Optical Properties of Sb-doped SnO2

Laser & Optoelectronics Progress ◽

10.3788/lop52.081601 ◽

2015 ◽

Vol 52 (8) ◽

pp. 081601 ◽

Author(s):

邵婷婷 Shao Tingting ◽

张富春 Zhang Fuchun ◽

崔红卫 Cui Hongwei

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Electronic Structure ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

A density functional theory study of structural, electronic and optical properties of 9-atom silver‒copper clusters

Materials Today Communications ◽

10.1016/j.mtcomm.2020.101248 ◽

2020 ◽

Vol 25 ◽

pp. 101248

Author(s):

Weiyin Li ◽

Lingling Ding ◽

Kai Wang ◽

Wenjing Wang ◽

Sha Zhang

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic And Optical Properties ◽

Copper Clusters ◽

Download Full-text

Periodic density functional theory study of the high-pressure behavior of crystalline l-serine-l-ascorbic acid

Journal of Molecular Modeling ◽

10.1007/s00894-015-2890-z ◽

2015 ◽

Vol 22 (1) ◽

Author(s):

Limin Chen ◽

Chunsheng Liu ◽

Henan Fang ◽

Qiyun Xie ◽

Chengkai Kong ◽

...

Keyword(s):

Density Functional Theory ◽

High Pressure ◽

Ascorbic Acid ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Pressure Behavior

Download Full-text