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Title: First-principles study of high-field-related electronic behavior of group-III nitrides

Authors:
; ; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1179896
Grant/Contract Number:
SC0001009
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 90; Journal Issue: 12; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Yan, Qimin, Kioupakis, Emmanouil, Jena, Debdeep, and Van de Walle, Chris G. First-principles study of high-field-related electronic behavior of group-III nitrides. United States: N. p., 2014. Web. doi:10.1103/PhysRevB.90.121201.
Yan, Qimin, Kioupakis, Emmanouil, Jena, Debdeep, & Van de Walle, Chris G. First-principles study of high-field-related electronic behavior of group-III nitrides. United States. doi:10.1103/PhysRevB.90.121201.
Yan, Qimin, Kioupakis, Emmanouil, Jena, Debdeep, and Van de Walle, Chris G. Fri . "First-principles study of high-field-related electronic behavior of group-III nitrides". United States. doi:10.1103/PhysRevB.90.121201.
@article{osti_1179896,
title = {First-principles study of high-field-related electronic behavior of group-III nitrides},
author = {Yan, Qimin and Kioupakis, Emmanouil and Jena, Debdeep and Van de Walle, Chris G.},
abstractNote = {},
doi = {10.1103/PhysRevB.90.121201},
journal = {Physical Review B},
number = 12,
volume = 90,
place = {United States},
year = {Fri Sep 05 00:00:00 EDT 2014},
month = {Fri Sep 05 00:00:00 EDT 2014}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1103/PhysRevB.90.121201

Citation Metrics:
Cited by: 3works
Citation information provided by
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  • Metal halide perovskites are optoelectronic materials that have attracted enormous attention as solar cells with power conversion efficiencies reaching 20%. The benefit of using hybrid compounds resides in their ability to combine the advantage of these two classes of compounds: the high mobility of inorganic materials and the ease of processing of organic materials. In spite of the growing attention of this new material, very little is known about the electronic and phonon properties of the inorganic part of this compounds. A theoretical study of structural, electronic and phonon properties of metal-halide cubic perovskite, CsPbI{sub 3} is presented, using first-principlesmore » calculations with planewave pseudopotential method as personified in PWSCF code. In this approach local density approximation (LDA) is used for exchange-correlation potential.« less
  • We present first-principles calculations of structural and electronic properties of group-III nitrides in wurtzite and zinc-blende structure. For a most accurate treatment of these wide-band-gap semiconductors within local density approximation we employ our self-interaction- and relaxation-corrected pseudopotentials together with Gaussian-orbital basis sets. The results for BN, AlN, GaN, and InN are in good agreement with a host of experimental data yielding a consistent theoretical description of this class of technologically important semiconductor compounds. {copyright} {ital 1997} {ital The American Physical Society}
  • No abstract prepared.
  • A comprehensive study of the electronic structure of group-III nitrides (AlN, GaN, InN, and BN) crystallizing in the wurtzite, zinc-blende, and graphitelike hexagonal (BN) structures is presented. A large set of the x-ray emission and absorption spectra was collected at the several synchrotron radiation facilities at installations offering the highest possible energy resolution. By taking advantage of the linear polarization of the synchrotron radiation and making careful crystallographic orientation of the samples, the bonds along c axis ({pi}) and ''in plane'' ({sigma}) in the wurtzite structure could be separately examined. Particularly for AlN we found pronounced anisotropy of the studiedmore » bonds. The experimental spectra are compared directly with ab initio calculations of the partial density of states projected on the cation and anion atomic sites. For the GaN, AlN, and InN the agreement between structures observed in the calculated density of states (DOS) and structures observed in the experimental spectra is very good. In the case of hexagonal BN we have found an important influence of insufficient core screening in the x-ray spectra that influences the DOS distribution. The ionicity of the considered nitrides is also discussed. (c) 2000 The American Physical Society.« less