TITLE

Density Functional Theory of Structural and Electronic Properties of III-N Semiconductors

AUTHOR(S)
Gürel, H. Hakan; Akinci, Özden; Ünlü, Hilmi
PUB. DATE
November 2010
SOURCE
AIP Conference Proceedings;11/1/2010, Vol. 1292 Issue 1, p177
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
In this wok, we present the density functional theory (DFT) calculations of cubic III-N based semiconductors by using the full potential linear augmented plane-wave method plus local orbitals as implemented in the WIEN2k code. Our aim is to predict the pressure effect on structural and electronic properties of III-N binaries and ternaries. Results are given for structural properties (e.g., lattice constant, elastic constants, bulk modulus, and its pressure derivative) and electronic properties (e.g., band structure, density of states, band gaps and band widths) of GaAs, GaN, AlN, and InN binaries and GaAsN ternaries. The proposed model uses GGA exchange-correlation potential to determine band gaps of semiconductors at Γ, L and X high symmetry points of Brillouin zone. The results are found in good agreement with available experimental data for structural and electronic properties of these semiconductors.
ACCESSION #
55199987

 

Related Articles

  • Compositional bowing of band energies and their deformation potentials in strained InGaAs ternary alloys: A first-principles study. Khomyakov, Petr A.; Luisier, Mathieu; Schenk, Andreas // Applied Physics Letters;8/10/2015, Vol. 107 Issue 6, p062104-1 

    Using first-principles calculations, we show that the conduction and valence band energies and their deformation potentials exhibit a non-negligible compositional bowing in strained ternary semiconductor alloys such as InGaAs. The electronic structure of these compounds has been calculated...

  • Special Points for Calculating Integrals over the Primitive Cell of a Periodic System. Evarestov, R.A.; Smirnov, V.P. // Physics of the Solid State;Jul2004, Vol. 46 Issue 7, p1213 

    A method is proposed for constructing appropriate sets of special points in the Brillouin zone in which the extended unit cell method is used with a subsequent shift from the center of the reduced Brillouin zone. The proposed method offers several advantages over the commonly used...

  • First Principles Studies on the Electronic Structure and Band Structure of Paraelectric SrTiO3 by Different Approximations. Salehi, Hamdollah // Journal of Modern Physics (21531196);Sep2011, Vol. 2 Issue 9, p934 

    The electronic structure, energy band structure, total density of states (DOS) and electronic density of perovskite SrTiO3 in the cubic phase are calculated by the using full potential-linearized augmented plane wave (FP-LAPW) method in the framework density functional theory (DFT) with the...

  • Accurate ab initio predictions of III–V direct-indirect band gap crossovers. Nicklas, Jeremy W.; Wilkins, John W. // Applied Physics Letters;8/30/2010, Vol. 97 Issue 9, p091902 

    We report the compositional dependence of the electronic band structure for a range of III–V alloys. Standard density functional theory is insufficient to mimic the electronic gap energies at different symmetry points of the Brillouin zone. The Heyd–Scuseria–Ernzerhof hybrid...

  • Electronic structures and bonding of graphyne sheet and its BN analog. Zhou, Jian; Lv, Kun; Wang, Qian; Chen, X. S.; Sun, Qiang; Jena, Puru // Journal of Chemical Physics;5/7/2011, Vol. 134 Issue 17, p174701 

    Using density functional theory and generalized gradient approximation for exchange and correlation, we present theoretical analysis of the electronic structure of recently synthesized graphyne and its boron nitride analog (labeled as BN-yne). The former is composed of hexagonal carbon rings...

  • First-principles investigation of the phonon spectrum of β-GaS. Dzhakhangirli, Z. // Physics of the Solid State;May2012, Vol. 54 Issue 5, p1092 

    This paper presents the results of the first-principles density functional theory calculation of the phonon spectrum of the β-GaS semiconductor with a layered structure. The elastic constants and velocities of sound along and across the layers of the β-GaS semiconductor have been...

  • Effect of pressure and mechanical stress on the electronic properties of AlN and GaN. Brudnyi, V.; Kosobutsky, A.; Kolin, N. // Physics of the Solid State;Apr2011, Vol. 53 Issue 4, p679 

    The fundamental properties of the AlN and GaN compounds with a wurtzite structure under external hydrostatic pressure, uniaxial mechanical stress σ along the hexagonal axis, and biaxial mechanical stress σ in the basal plane of the unit cell have been considered in terms of...

  • DFT investigations of structural and electronic properties of gallium arsenide (GaAs). Anua, N. Najwa; Ahmed, R.; Saeed, M. A.; Shaari, A.; Haq, Bakhtiar Ul // AIP Conference Proceedings;Sep2012, Vol. 1482 Issue 1, p64 

    First principles calculations for structural and electronic properties of GaAs have been reported using a full potential linearized augmented plane wave (FP-LAPW) scheme of calculations developed within density functional theory (DFT). We use in this study local density approximation (LDA),...

  • Half-metallic properties of perovskite BaCrO3 and BaCr0.5Ti0.5O3 superlattice: LSDA+U calculations. Zhu, Z. H.; Yan, X. H. // Journal of Applied Physics;Jul2009, Vol. 106 Issue 2, p023713 

    Under the local-spin density approximation method plus on-site coulomb interaction U correction (LSDA+U), the BaCrO3 in the perovskite structure is found to be half-metallic ferromagnet with an integral magnet moment of 2.000 Bohr magnetons (μB) per unit. The feasibility of constructing the...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics