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

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

The Journal of Chemical Physics ◽

10.1063/1.2085170 ◽

2005 ◽

Vol 123 (17) ◽

pp. 174101 ◽

Cited By ~ 1089

Author(s):

Jochen Heyd ◽

Juan E. Peralta ◽

Gustavo E. Scuseria ◽

Richard L. Martin

Keyword(s):

Energy Band ◽

Lattice Parameters ◽

Band Gaps ◽

Hybrid Functional

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Composition behaviour of energy band gaps in the alloy AlxGayIn1–x–ySbzAs1–z

The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics ◽

10.1080/14786435.2014.949325 ◽

2014 ◽

Vol 94 (27) ◽

pp. 3088-3097 ◽

Cited By ~ 1

Author(s):

Kyurhee Shim

Keyword(s):

Energy Band ◽

Band Gaps

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

Physica B Condensed Matter ◽

10.1016/j.physb.2012.05.035 ◽

2012 ◽

Vol 407 (17) ◽

pp. 3604-3609 ◽

Cited By ~ 7

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

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Interplay of spin–orbit coupling and lattice distortion in metal substituted 3D tri-chloride hybrid perovskites

Journal of Materials Chemistry A ◽

10.1039/c4ta06418f ◽

2015 ◽

Vol 3 (17) ◽

pp. 9232-9240 ◽

Cited By ~ 66

Author(s):

C. Katan ◽

L. Pedesseau ◽

M. Kepenekian ◽

A. Rolland ◽

J. Even

Keyword(s):

Lattice Distortion ◽

Band Gaps ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Many Body ◽

Structural Distortions ◽

Many Body Effects

Metal and halogen substitution in hybrid perovskites reveals the interplay between spin–orbit coupling, structural distortions and many-body effects controlling band-gaps.

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

Canadian Journal of Chemistry ◽

10.1139/v09-124 ◽

2009 ◽

Vol 87 (10) ◽

pp. 1374-1382 ◽

Cited By ~ 2

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.

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