R. Khenata

Effect of U on the Electronic Properties of Neodymium Gallate (NdGaO3): Theoretical and Experimental Studies

We have performed a density functional calculation for the centrosymmetric neodymium gallate using a full-potential linear augmented plane wave method with the LDA and LDA+U exchange correlation. In particular, we explored the influence of U on the band dispersion and optical transitions. Our calculations show that U = 0.55 Ry gives the best agreement with our ellipsometry data taken in the VUV spectral range with a synchrotron source. Our LDA+U (U = 0.55) calculation shows that the valence band maximum (VBM) is located at T and the conduction band minimum (CBM) is located at the center of the Brillouin zone, resulting in a wide indirect energy band gap of about 3.8 eV in excellent agreement with our experiment. The partial density of states show that the upper valence band originates predominantly from Nd-f and O-p states, with a small admixture of Nd-s/p and Ga-p B-p states, while the lower conduction band prevailingly originates from the Nd-f and Nd-d terms with a small contribution of O-p-Ga-s/p states. The Nd-f states in the upper valence band and lower conduction band have a significant influence on the energy band gap dispersion which is illustrated by our calculations. The calculated frequency dependent optical properties show a small positive uniaxial anisotropy.

X-ray Photoelectron Spectrum and Electronic Properties of a Noncentrosymmetric Chalcopyrite Compound HgGa2S4 : LDA, GGA, and EV-GGA

An all electron full potential linearized augmented plane wave method has been applied for a theoretical study of the band structure, density of states, and electron charge density of a noncentrosymmetric chalcopyrite compound HgGa(2)S(4) using three different approximations for the exchange correlation potential. Our calculations show that the valence band maximum (VBM) and conduction band minimum (CBM) are located at Gamma resulting in a direct energy gap of about 2.0, 2.2, and 2.8 eV for local density approximation (LDA), generalized gradient approximation (GGA), and Engel-Vosko (EVGGA) compared to the experimental value of 2.84 eV. We notice that EVGGA shows excellent agreement with the experimental data. This agreement is attributed to the fact that the Engel-Vosko GGA formalism optimizes the corresponding potential for band structure calculations. We make a detailed comparison of the density of states deduced from the X-ray photoelectron spectra with our calculations. We find that there is a strong covalent bond between the Hg and S atoms and Ga and S atoms. The Hg-Hg, Ga-Ga, and S-S bonds are found to be weaker than the Hg-S and Ga-S bonds showing that a covalent bond exists between Hg and S atoms and Ga and S atoms.

First Principles Investigation of the Elastic, Optoelectronic and Thermal Properties of XRuSb: (X = V, Nb, Ta) Semi-Heusler Compounds Using the mBJ Exchange Potential

Semi-Heusler materials are intensively investigated due to their potential use in diverse applications, such as in spintronics and green energy applications. In this work, we employ the density functional theory to calculate the structural, electronic, elastic, thermal and optical properties of the VRuSb, NbRuSb and TaRuSb semi-Heusler compounds. The calculated results for the lattice constants, bulk moduli and their corresponding pressure derivative values are in fairly good agreement with previous works. In addition, besides the local density approximation, the modified Becke–Johnson exchange potential is also used to improve the value of the band gaps. The bonding nature reveals a mixture of covalent and ionic bonding character of the VRuSb, NbRuSb and TaRuSb compounds. Furthermore, the elastic constants (Cij) and the related elastic moduli confirm their stability in the cubic phase and demonstrate their ductile nature. We also analyze the influence of the pressure and temperature on the primitive cell volume, heat capacity, volume expansion coefficient, and Debye temperature of the semi-Heusler compounds. Additionally, we investigate the optical properties, such as the complex dielectric function, refractive index, reflectivity, and the energy loss function.

Investigations of the half-metallic behavior and the magnetic and thermodynamic properties of half-Heusler CoMnTe and RuMnTe compounds: A first-principles study

First-principles spin-polarized density functional theory (DFT) investigations of the structural, electronic, magnetic, and thermodynamics characteristics of the half-Heusler, CoMnTe and RuMnTe compounds are carried out. Calculations are accomplished within a state of the art full-potential (FP) linearized (L) augmented plane wave plus a local orbital (APW + lo) computational approach framed within DFT. The generalized gradient approximation (GGA) parameterized by Perdew, Burke, and Ernzerhof (PBE) is implemented as an exchange correlation functional as a part of the total energy calculation. From the analysis of the calculated electronic band structure as well as the density of states for both compounds, a strong hybridization between d states of the higher valent transition metal (TM) atoms (Co, Ru) and lower valent TM atoms of (Mn) is observed. Furthermore, total and partial density of states (PDOS) of the ground state and the results of spin magnetic moments reveal that these compounds are both stable and ideal half-metallic ferromagnetic. The effects of the unit cell volume on the magnetic properties and half-metallicity are crucial. It is worth noting that our computed results of the total spin magnetic moments, for CoMnTe equal to 4 μB and 3 μB per unit cell for RuMnTe, nicely follow the rule μtot = Zt − 18. Using the quasi-harmonic Debye model, which considers the phononic effects, the effecs of pressure P and temperature T on the lattice parameter, bulk modulus, thermal expansion coefficient, Debye temperature, and heat capacity for these compounds are investigated for the first time.

Effect of spin orbit on the electronic properties of zinc-blende compounds

The empirical pseudopotential method with spin-orbit splitting is used to calculate the band structure of AlSb, GaSb, ZnTe, and CdTe. The electronic band structures appear direct gap. We have tested recent empirical model of ionicity factor under effect of spin–orbit interaction. A sensitive effect of spin orbit is shown on the band structures of these compounds but does not display structural phase transition. Reasonable agreement is obtained between our calculated and other experimental results.

Ab initio study of structural, electronic, magnetic and optical properties of Ti-doped ZnTe and CdTe

The full potential linearized augmented plane wave method within the framework of density functional theory (DFT) is employed to investigate the structural, magnetic, electronic and optical properties of Ti-doped ZnTe and CdTe in the zinc blende phase. In this approach the local spin density approximation (LSDA) is used for the exchangecorrelation (XC) potential. Results are provided for the lattice constant, bulk modulus, pressure derivative, magnetic moment, band structure, density of states and refractive indices. Our results are compared with other theoretical works and good agreement is shown.

Optoelectronic Properties, Elastic Moduli and Thermoelectricity of SrAlGa: An Ab Initio Study

Half-Heusler compounds are an impressive class of materials with a huge potential for different applications such as in future energy, especially in the fields of thermoelectrics and solar cells. We present ab initio total energy calculations within the modified Becke—Johnson generalized gradient approximation (mBJ-GGA) to obtain the physical properties of SrAlGa compounds. The structural, elastic, acoustic, electronic, chemical bonding, optical, and thermoelectric properties are calculated and compared with the available calculation data. The SrAlGa is found to be a small-band-gap (0.125–0.175 eV) material, suitable for thermoelectric applications with a relatively high Seebeck coefficient. Also, SrAlGa has the potential in the optoelectronic applications due to high optical conductivity and reflectivity in the infrared and visible region of electromagnetic spectra.

Effect of pressure on the global and local properties of cubic perovskite crystals

The influence of pressure on the structural, elastic, thermal and bonding properties of four perovskite-type oxides AMO3 is studied from the point of view of the quantum theory of atoms in molecules. Ab initio investigations are performed by means of the full-potential linear augmented plane-wave method as implemented in the wien2k code. The integrated basin charges resulting from the topological analysis of electronic density provide a partition of the bulk modulus and compressibility into atomic contributions. Special attention is paid to the nonlinear behaviour of the local bonding properties.

FIRST PRINCIPLES STUDY OF THE STRUCTURAL, ELASTIC AND ELECTRONIC PROPERTIES OF Ti2InC and Ti2InN

The structural, elastic and electronic properties of Ti2InC and Ti2InN compounds have been calculated using the full-potential linear muffin-tin orbital (FP-LMTO) method. The exchange and correlation potential is treated by the local density approximation (LDA). The calculated ground state properties, including, lattice constants, internal parameters, bulk modulus and the pressure derivative of the bulk modulus are in reasonable agreement with the available data. The effect of pressure, up to 40 GPa, on the lattice constants and the internal parameters is also investigated. Using the total energy-strain technique, we have determined the elastic constants Cij, which have not been measured yet. The band structure and the density of states (DOS) show that both materials have a metallic character and Ti2InN is more conducting than Ti2InC. The analysis of the site and momentum projected densities shows that the bonding is achieved through a hybridization of Ti-atom d states with C (N)-atom p states. Otherwise, it has been shown that Ti–C and Ti–N bonds are stronger than Ti–In bonds.

GGA + U and mBJ + U study of the optoelectronic, magnetic and thermoelectric properties of the SmAlO3 compound with spin–orbit coupling

The electronic, thermoelectric, optical, and magnetic properties of the samarium aluminate (SmAlO3) compound is studied using the spin-polarized full-potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). The exchange and correlation potential is treated with the generalized gradient approximation (GGA) and the Coulomb repulsion (U = 0.51 Ry) has been calculated theoretically and was used for the GGA + U based approximated electronic structures. Additionally, the modified Becke–Johnson (mBJ) potential was also utilized along with the GGA + U approach for the calculation of the band gap. On the other hand, the optical properties were analyzed with the mBJ + U results and the thermoelectric properties were explained on the basis of the electronic structures and density of states (DOS) with a thermoelectric efficiency of 0.66 at 300 K. The minimum reflectivity at 1.13 eV (which was equal to 1.097 μm) was found to be in agreement with the experimental results. Further refinements in the electronic structures were obtained by adding the spin–orbit coupling (SOC) interactions to the GGA + U approach, which was then combined with the mBJ approximations. Hence, a conclusion using the combined mBJ + U+SOC study indicates that the SmAlO3 compound is a potential candidate for both thermoelectric as well as magnetic devices.