First-principles calculation of Ga-based semiconductors (original) (raw)
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First-principles calculations of the electronic and structural properties of GaSb
Semiconductors, 2016
In this paper, we carried out first-principles calculations in order to investigate the structural and electronic properties of the binary compound gallium antimonide (GaSb). This theoretical study was carried out using the Density Functional Theory within the plane-wave pseudopotential method. The effects of exchange and correlation (XC) were treated using the functional Local Density Approximation (LDA), generalized gradient approximation (GGA): Perdew-Burke-Ernzerhof (PBE), Perdew-Burke-Ernzerhof revised for solids (PBEsol), Perdew-Wang91 (PW91), revised Perdew-Burke-Ernzerhof (rPBE), Armiento-Mattson 2005 (AM05) and meta-generalized gradient approximation (meta-GGA): Tao-Perdew-Staroverov-Scuseria (TPSS) and revised Tao-Perdew-Staroverov-Scuseria (RTPSS) and modified Becke-Johnson (MBJ). We calculated the densities of state (DOS) and band structure with different XC potentials identified and compared them with the theoretical and experimental results reported in the literature. It was discovered that functional: LDA, PBEsol, AM05 and RTPSS provide the best results to calculate the lattice parameters (a) and bulk modulus (B 0); while for the cohesive energy (E coh), functional: AM05, RTPSS and PW91 are closer to the values obtained experimentally. The MBJ, Rtpss and AM05 values found for the band gap energy is slightly underestimated with those values reported experimentally.
An ab initio study of ground state, electronic and thermodynamical properties of GaP and Ga2P
Journal of Thermal Analysis and Calorimetry, 2012
In the present paper, we report an ab initio calculation of the ground state, electronic and thermodynamical properties like constant volume lattice specific heat, vibrational energy, internal energy, and entropy for GaP and Ga 2 P is presented. These properties are obtained after calculating the phonon spectrum over the entire Brillouin zone. The calculations were performed using the ABINIT program package, which is based on density functional theory (DFT) method and the use of pseudopotentials and plane wave expansion. Difference in the ground state properties such as electronic structure and thermodynamical properties are discussed. The thermodynamical properties follow the expected trend. There is a good agreement between present theoretical and limited available experimental data in the case of ground state such as lattice constant and bulk modulus and electronic properties. With the increase of Ga atoms in the unit cell the semiconducting nature of Ga 2 P turns to metallic. There is a noticeable difference in the thermodynamical properties in the case of both gallium compounds.
Accurate Electronic, Transport, and Bulk Properties of Gallium Arsenide (GaAs)
2016
We report accurate, calculated electronic, transport, and bulk properties of zinc blende gallium arsenide (GaAs). Our ab-initio, non-relativistic, self-consistent calculations employed a local density approximation (LDA) potential and the linear combination of atomic orbital (LCAO) formalism. We strictly followed the Bagayoko, Zhao, and William (BZW) method as enhanced by Ekuma and Franklin (BZW-EF). Our calculated, direct band gap of 1.429 eV, at an experimental lattice constant of 5.65325 {\AA}, is in excellent agreement with the experimental values. The calculated, total density of states data reproduced several experimentally determined peaks. We have predicted an equilibrium lattice constant, a bulk modulus, and a low temperature band gap of 5.632 {\AA}, 75.49 GPa, and 1.520 eV, respectively. The latter two are in excellent agreement with corresponding, experimental values of 75.5 GPa (74.7 GPa) and 1.519 eV, respectively. This work underscores the capability of the local densi...
Journal of Applied Physics, 2018
Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on an equal footing, is due to the unphysical self-interaction problem that mainly affects the band gap and spin-orbit splitting (SOC) in semiconductors and, in particular, III-V systems with similar magnitude of the band gap and SOC. In this work, we report a consistent study of the structural and electronic properties of the III-V semiconductors by using the screening hybrid-density functional theory framework, by fitting the α parameters for 12 different III-V compounds, namely, AlN, AlP, AlAs, AlSb, GaN, GaP, GaAs, GaSb, InN, InP, InAs, and InSb, to minimize the deviation between the theoretical and experimental values of the band gap and SOC. Structural relaxation effects were also included. Except for AlP, whose α = 0.127, we obtained α values t...
Lattice dynamics of Ga1−xMnxN and Ga1−xMnxAs by first-principle calculations
2012
In this work, we present theoretical results, using first-principle methods associated to the virtual crystal approximation model, for the vibrational mode frequencies of both the Ga 1−x Mn x N (in both cubic and hexagonal structures) and the Ga 1−x Mn x As alloys, with the Mn contents in the range of 0% to 20%. The dependence of the calculated phonon frequencies with the Mn content was analyzed, and the results indicate that the phonon frequencies decrease with the increasing of Mn composition, leading to the false impression that they obey the Vegard rule in some cases. Moreover, the hexagonal Ga 1−x Mn x N alloys are elastically unstable for Mn concentrations at the order of 20%, which explains in part the experimentally observed deterioration of these alloys. These findings can be used in future technologies as a guide for the synthesis of spintronic nanostructured devices, such as nanowires, based on these materials.
2018
Implementing van Leeuwen-Baerends (vLB) correction to local density approximation (LDA) exchange functional, we report results from a fast, efficient and first-principles full-potential N$^{th}$-order muffin-tin orbital (FP-NMTO) method for self-consistent (non-relativistic) calculations of electronic and structural properties of group IV and III-V semiconductors, where the more complete and compact basis set is critical in improving the electronic and structural properties. Notably, as exemplified in Ge and GaAs, the vLB-corrected LDA within FP-NMTO results agree with experiment on the nature of the direct band-gap in GaAs and indirect (E$_{\Gamma-L}$) band-gap in Ge that most semi-local functionals get wrong. Predicted band-gap, lattice constant, and bulk modulus are in good agreement with experiments (for example, for Ge we find 0.86e˜0.86~e0.86e˜V, 5.575.575.57\AA, 757575 GPa vs. measured: 0.74e˜0.74~e0.74e˜V, 5.665.665.66\AA, 77.277.277.2 GPa), and provide a fast means for accurate estimates of gaps and other propert...
First-principles prediction of the structural and electronic properties of GaxY1−xN compounds
Computational Materials Science, 2014
To investigate the structural and electronic properties of zinc blende GaN x As 1−x alloys, we performed full-potential linearized augmented plane wave (FP-LAPW) calculations based on density functional theory. We assessed GaN x As 1−x alloys for 0≤x≤1 using 16-atom special quasi-random structures. The generalized gradient approximation (GGA) of Wu and Cohen was used as the exchange correlation potential to calculate the structural and electronic properties of GaN x As 1−x. In addition, the alternative GGA proposed by Engel and Vosko and the modified Becke-Johnson potential were used for better reproduction of the band structure and electronic properties. The equilibrium lattice parameters and bulk modulus were calculated and analyzed for binary and ternary alloys. The lattice constants for GaN x As 1 −x positively deviate from Vegard's law with an upward bowing parameter of −0.4708 Å. All our materials are direct-bandgap semiconductors for which the valence band maximum is located at Γ v and the conduction band minimum at Γ c. We observed that the direct bandgap of GaN x As 1−x increases nonlinearly with x. To shed light on the bandgap trend for increasing nitrogen concentrations in GaN x As 1−x , we used the atoms-in-molecule formalism. Special attention was paid to the increase in charge transfer for the nitrogen atom and to ionicity as a function of increasing x concentration.
AB-INITIO CALCULATIONS OF ELECTRONIC PROPERTIES OF InP AND GaP
International Journal of Modern Physics B, 2013
We present results from ab-initio, self-consistent local density approximation (LDA) calculations of electronic and related properties of zinc blende indium phosphide (InP) and gallium phosphide (GaP). We employed a LDA potential and implemented the linear combination of atomic orbitals (LCAO) formalism. This implementation followed the Bagayoko, Zhao and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). This method searches for the optimal basis set that yields the minima of the occupied energies. This search entails increases of the size of the basis set and the related modifications of angular symmetry and of radial orbitals. Our calculated, direct band gap of 1.398 eV (1.40 eV), at the Γ point, is in excellent agreement with experimental values, for InP, and our preliminary result for the indirect gap of GaP is 2.135 eV, from the Γ to X high symmetry points. We have also calculated electron and hole effective masses for both InP and GaP. These calculated properties also agree with experimental findings. We conclude that the BZW-EF method could be employed in calculations of electronic properties of high-Tc superconducting materials to explain their complex properties.
First-Principle Electronic, Elastic, and Optical Study of Cubic Gallium Nitride
The Journal of Physical Chemistry A, 2011
The ab initio pseudopotential (PP) method within the generalized gradient approximation (GGA) has been used to investigate the electronic, elastic constants, and optical properties of zincblende GaN. An underestimated band gap along with higher DOS and squeezed energy bands around the fermi level is obtained. The d-band effect is briefly discussed for electronic band structure calculations. With the help of elastic constants, acoustic wave speeds are calculated in [100], [110], and [111] planes. The dielectric constant, refractive index, and its pressure coefficient are well illustrated. The effect of hydrostatic pressure is explicated for all these properties. The results of the present study are evaluated with the existing experimental and first-principle calculations. 6623 dx.