Electronic structures and optical properties of low- and high-pressure phases of crystallineB2O3

1996 ◽  
Vol 54 (19) ◽  
pp. 13616-13622 ◽  
Author(s):  
Dong Li ◽  
W. Y. Ching
Keyword(s):  
High Pressure ◽  
Optical Properties ◽  
Electronic Structures

scholarly journals Electronic Structures and Optical Properties of BeO under High Pressure

2010 ◽  
Vol 26 (08) ◽  
pp. 2298-2305
Author(s):  
LIU Xiao-Liang ◽  
◽  
REN Yi ◽  
LIANG Liang-Wen ◽  
XU Hui ◽  
...  
Keyword(s):  
High Pressure ◽  
Optical Properties ◽  
Electronic Structures

A study of the phase transitions, electronic structures and optical properties of under high pressure

2010 ◽  
Vol 150 (13-14) ◽  
pp. 620-624 ◽  
Author(s):  
Fei Yu ◽  
Jiu-Xun Sun ◽  
Wei Yang ◽  
Rong-Gang Tian ◽  
Guang-Fu Ji
Keyword(s):  
High Pressure ◽  
Optical Properties ◽  
Phase Transitions ◽  
Electronic Structures

Study of the Structure and First-Principles of Optical Properties for Alkali Metal (Li,Na,K) under High Pressure Physical Conditions

2011 ◽  
Vol 396-398 ◽  
pp. 2111-2114
Author(s):  
Qiang Wang ◽  
Song Jie Wu ◽  
Ji Song Fu ◽  
Yan Li ◽  
Jian Nan Liu
Keyword(s):  
High Pressure ◽  
Refractive Index ◽  
Optical Properties ◽  
Hydrostatic Pressure ◽  
Alkali Metal ◽  
First Principles ◽  
Electronic Structures ◽  
New Materials ◽  
Physical Conditions ◽  
Metal Materials

Under high pressure, materials will show certain properties, which are different from its performance under normal conditions, even making the metal materials to insulator or semiconductor. It’s very important for synthesizing new materials. In view of the complex changing behavior of the electronic structures and optical properties of the alkali metal in loading conditions, absorption spectra, refractive index, and reflectivity of the three alkali metal (Li,Na,K) were investigated by using the first-principles method under Hydrostatic Pressure in this thesis.

Electronic structures and optical properties of nanoporous complex oxide 12CaO·7Al2O3 (C12A7) under high pressure

2021 ◽  
Vol 194 ◽  
pp. 110456
Author(s):  
Parinya Tangpakonsab ◽  
Kiettipong Banlusan ◽  
Pairot Moontragoon ◽  
Supawadee Namuangruk ◽  
Vittaya Amornkitbamrung ◽  
...  
Keyword(s):  
High Pressure ◽  
Optical Properties ◽  
Electronic Structures ◽  
Complex Oxide

scholarly journals Comparative Study on Electronic Structure and Optical Properties of α-Fe2O3, Ag/α-Fe2O3 and S/α-Fe2O3

Metals ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 424
Author(s):  
Cuihua Zhao ◽  
Baishi Li ◽  
Xi Zhou ◽  
Jianhua Chen ◽  
Hongqun Tang
Keyword(s):  
Optical Properties ◽  
Optical Absorption ◽  
Electronic Structures ◽  
Density Functional ◽  
Peak Strength ◽  
Visible Range ◽  
High Symmetry ◽  
Functional Theory ◽  
Optical Absorption Peak ◽  
Calculation Results

The electronic structures and optical properties of pure, Ag-doped and S-doped α-Fe2O3 were studied using density functional theory (DFT). The calculation results show that the structure of α-Fe2O3 crystal changes after Ag and S doping, which leads to the different points of the high symmetry of Ag-doped and S-doped α-Fe2O3 with that of pure α-Fe2O3 in the energy band, as well as different Brillouin paths. In addition, the band gap of α-Fe2O3 becomes smaller after Ag and S doping, and the optical absorption peak shifts slightly toward the short wavelength, with the increased peak strength of S/α-Fe2O3 and the decreased peak strength of Ag/α-Fe2O3. However, the optical absorption in the visible range is enhanced after Ag and S doping compared with that of pure α-Fe2O3 when the wavelength is greater than 380 nm, and the optical absorption of S-doped α-Fe2O3 is stronger than that of Ag-doped α-Fe2O3.

scholarly journals Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3058-3070
Author(s):  
Yu Zhou ◽  
Lan-Ting Shi ◽  
A-Kun Liang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Pressure Range ◽  
Mechanical Stability ◽  
First Principles Study

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.

High-Pressure Optical Properties and Chemical Stability of Picene

2013 ◽  
Vol 117 (10) ◽  
pp. 5343-5351 ◽  
Author(s):  
Samuele Fanetti ◽  
Margherita Citroni ◽  
Lorenzo Malavasi ◽  
Gianluca A. Artioli ◽  
Paolo Postorino ◽  
...  
Keyword(s):  
High Pressure ◽  
Optical Properties ◽  
Chemical Stability

Electronic structure and optical properties of β-FeSi2(100)/Si(001) interface at high pressure

2012 ◽  
Vol 101 (11) ◽  
pp. 111909 ◽  
Author(s):  
L. Z. Liu ◽  
X. L. Wu ◽  
X. X. Liu ◽  
J. C. Shen ◽  
T. H. Li ◽  
...  
Keyword(s):  
High Pressure ◽  
Optical Properties ◽  
Electronic Structure
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