Accurate ab initio predictions of III–V direct-indirect band gap crossovers

Nicklas, Jeremy W.; Wilkins, John W.
August 2010
Applied Physics Letters;8/30/2010, Vol. 97 Issue 9, p091902
Academic Journal
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 functional with screened exchange accurately reproduces the experimental band gaps and, more importantly, the alloy concentration of the direct-indirect gap crossovers for the III–V alloys studied here: AlGaAs, InAlAs, AlInP, InGaP, and GaAsP.


Related Articles

  • 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...

  • Density Functional Theory of Structural and Electronic Properties of III-N Semiconductors. Gürel, H. Hakan; Akinci, Özden; Ünlü, Hilmi // AIP Conference Proceedings;11/1/2010, Vol. 1292 Issue 1, p177 

    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...

  • 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...

  • 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...

  • Hydrogen sorption in titanium alloys with a symmetric Σ5(310) tilt grain boundary and a (310) surface. Kulkova, S.; Bakulin, A.; Kulkov, S.; Hocker, S.; Schmauder, S. // Journal of Experimental & Theoretical Physics;Sep2012, Vol. 115 Issue 3, p462 

    The hydrogen sorption in intermetallic B2 TiM (M = Ni, Co, Pd) with a symmetric Σ5(310) tilt grain boundary and a (310) surface is studied by density functional theory methods. The effect of hydrogen on the electronic characteristics of the alloys is analyzed as a function of a sorption...

  • Temperature dependence of Raman scattering in Co-doped AlN whiskers. Jiang, L. B.; Li, H.; Zuo, S. B.; Bao, H. Q.; Wang, W. J.; Chen, X. L. // Applied Physics A: Materials Science & Processing;Aug2010, Vol. 100 Issue 2, p545 

    Raman studies are reported for the A1 (TO), E2 (high) and E1 (LO) phonons of Co-doped AlN whiskers from 78 K to 778 K. The temperature dependence of the Raman shifts and line widths of these phonons can be well described by an empirical model which takes into account the contribution of the...

  • Charge state and diffusion of hydrogen in the TiZrNi icosahedral alloy. Morozov, A. Yu.; Isaev, É. I.; Vekilov, Yu. Kh. // Physics of the Solid State;Sep2006, Vol. 48 Issue 9, p1625 

    The electronic structure of a hydrogen atom in a 1/1 approximant of the Ti-Zr-Ni icosahedral quasicrystal is investigated using ab initio methods based on the density functional theory. The charge state of the hydrogen atom in Ti36Zr32Ni13 with different types of tetrahedral pores, as well as...

  • DISEÑO DE UN METODO TEORICO PARA AJUSTE DE PARAMETROS TIGHT-BINDING EN NITRUROS. Uribe Suárez, Carlos Alberto; Rodríguez Martinez, Jairo Arbey // Revista Colombiana de Física;2006, Vol. 38 Issue 1, p93 

    This work is split into two parts, in the first one, the YN band structure is carried out using the Density Functional Theory (DFT) and FP-LAPW (Full potential linear augmented plane waves). In the second one, the same YN band structure is calculated by using the tight-binding method. The tight...

  • Structural and vibrational properties of Cu(1 1 0)-2 × 1-Pd surface alloy. Chadli, R.; Khater, A.; Tigrine, R. // European Physical Journal - Applied Physics;Feb2012, Vol. 57 Issue 2, pN.PAG 

    Investigations of surface alloys are important in various applications such as that of heterogeneous catalysis, where the electronic structure and geometric arrangement of the surface atoms strongly influence the reactions taking place on the surface. So, a deeper understanding of the physical...


Read the Article


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

Try another library?
Sign out of this library

Other Topics