Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional

2005 ◽  
Vol 123 (17) ◽  
pp. 174101 ◽  
Author(s):  
Jochen Heyd ◽  
Juan E. Peralta ◽  
Gustavo E. Scuseria ◽  
Richard L. Martin
Keyword(s):  
Energy Band ◽  
Lattice Parameters ◽  
Band Gaps ◽  
Hybrid Functional

Spin-orbit splittings and energy band gaps calculated with the Heyd-Scuseria-Ernzerhof screened hybrid functional

2006 ◽  
Vol 74 (7) ◽  
Author(s):  
Juan E. Peralta ◽  
Jochen Heyd ◽  
Gustavo E. Scuseria ◽  
Richard L. Martin
Keyword(s):  
Energy Band ◽  
Band Gaps ◽  
Spin Orbit ◽  
Hybrid Functional

scholarly journals First-Principles Study on III-Nitride Polymorphs: AlN/GaN/InN in the Pmn21 Phase

Materials ◽  
2020 ◽  
Vol 13 (14) ◽  
pp. 3212
Author(s):  
Zheren Zhang ◽  
Changchun Chai ◽  
Wei Zhang ◽  
Yanxing Song ◽  
Linchun Kong ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Energy Band ◽  
Density Functional ◽  
Mechanical Stability ◽  
Phonon Dispersion ◽  
Elastic Anisotropy ◽  
Ambient Pressure ◽  
Industrial Applications ◽  
Band Gaps ◽  
Hybrid Functional

The structural, mechanical, and electronic properties, as well as stability, elastic anisotropy and effective mass of AlN/GaN/InN in the Pmn21 phase were determined using density functional theory (DFT). The phonon dispersion spectra and elastic constants certify the dynamic and mechanical stability at ambient pressure, and the relative enthalpies were lower than those of most proposed III-nitride polymorphs. The mechanical properties reveal that Pmn21-AlN and Pmn21-GaN possess a high Vickers hardness of 16.3 GPa and 12.8 GPa. Pmn21-AlN, Pmn21-GaN and Pmn21-InN are all direct semiconductor materials within the HSE06 hybrid functional, and their calculated energy band gaps are 5.17 eV, 2.77 eV and 0.47 eV, respectively. The calculated direct energy band gaps and mechanical properties of AlN/GaN/InN in the Pmn21 phase reveal that these three polymorphs may possess great potential for industrial applications in the future.

Effect of pressure on the energy band gaps of wurtzite GaN and AlN and electronic properties of their ternary alloys AlxGa1−xN

2012 ◽  
Vol 407 (17) ◽  
pp. 3604-3609 ◽  
Author(s):  
Y. Oussaifi ◽  
A. Said ◽  
A. Ben Fredj ◽  
L. Debbichi ◽  
D. Ceresoli ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Energy Band ◽  
Band Gaps ◽  
Ternary Alloys ◽  
Effect Of Pressure

A comparative study on the LDA + U and hybrid functional methods on the description of the electronic structure of YTiO3 under high pressure

2009 ◽  
Vol 87 (10) ◽  
pp. 1374-1382 ◽  
Author(s):  
Z. Song ◽  
J. J. Yang ◽  
J. S. Tse
Keyword(s):  
Electronic Structures ◽  
Local Density ◽  
Band Gaps ◽  
Density Approximation ◽  
Hybrid Functional ◽  
Functional Methods ◽  
Mixing Parameters ◽  
Hubbard U ◽  
Hubbard Parameter ◽  
Pressure Analysis

The electronic structures of YTiO3 under pressure have been studied with LDA + U (local density approximation + Hubbard parameter) and hybrid functional methods. From matching the experimental band gaps, the Hubbard U and hybrid functional mixing parameters were determined. It is found that both parameters vary with the pressure. Analysis of the electronic structures indicates that the description of the chemical bonding is also dependent on the method of choice.

Influence of bulky substituents on the photophysical properties of homoleptic iridium(iii) complexes

2019 ◽  
Vol 21 (13) ◽  
pp. 6908-6916 ◽  
Author(s):  
Jin-Hyoung Kim ◽  
So-Yoen Kim ◽  
Dae Won Cho ◽  
Ho-Jin Son ◽  
Sang Ook Kang
Keyword(s):  
Energy Band ◽  
Photophysical Properties ◽  
Band Gaps ◽  
Rigid Environment

The phosphorescence properties are influenced not only by energy band gaps but also by a restricted structure and a rigid environment.

scholarly journals Pseudo-resonance and energy band gaps in plasmonic crystals

2019 ◽  
Vol 26 (2) ◽  
pp. 022111 ◽  
Author(s):  
M. Akbari-Moghanjoughi
Keyword(s):  
Energy Band ◽  
Band Gaps ◽  
Plasmonic Crystals
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