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September 2013 - present
March 2012 - present
Publications
Publications (56)
![Anisotropic ionic conductivity at room temperature along [100] and...](publication/375551216/figure/fig5/AS:11431281204260458@1699671389093/Anisotropic-ionic-conductivity-at-room-temperature-along-100-and-001-of_Q320.jpg)
Li3xLa2/3−xTiO3 (LLT) single crystals with different Li compositions (x = 0.042–0.120) were grown by the traveling solvent floating zone (TSFZ) method. Because this material exhibits incongruent melting behavior, solvent of La2Ti2O7-poor composition rather than Li-rich LLT composition for a LLT feed was used. Crack- and inclusion-free single crysta...
In present years, TiNiSi-type intermetallic materials have been searched extensively because of excellent electronic, mechanical, thermodynamic and superconducting natures. In this consideration, we investigate the spin dependence electronic, optical, mechanical, thermodynamic and superconducting properties of the newly synthesized TiNiSi-type ThIr...
The structural and elastic properties of Y2C3 have been studied under ambient to 160 GPa pressure using first principles method based on density functional theory. New bond formation of C-C and Y-Y were observed at 50 GPa and 140 GPa, respectively. Bond lengths of C-C, C-Y, and Y-Y are decreased with increase of pressure and maximum value was found...
The halide perovskite solar cells nowadays have emerged as a potential candidate for photovoltaic technology because of their high efficiency, low-cost, and facile fabrication process. In this study, the structural, elastic, electronic, and optical properties of pure and metal (Fe) doping lead-free perovskite CsSnCl3 and lead halide perovskite CsPb...
As a star material, metal halide perovskites have gained a plethora of interest among the scientific community owing to their mesmerizing optoelectronic characteristics and efficiency. In this study, we considered the substitutional metal (Tc and Mo) doping in a perovskite CsSnCl3 to enhance the optical and electronic characteristics by using DFT....
Lead-free metal halide perovskites have nowadays become familiar owing to their potential use in solar cells and other optoelectronic applications. In this study, we carried out the structural, elastic, electronic, and optical properties of pure and metal (Mo/Tc) doped CsSnBr3 by using the density functional theory. The metal doping CsSnBr3 display...
LixLa(1−x)/3NbO3 single crystals with various Li compositions (x = 0.05–0.15) were grown via the travelling solvent floating zone (TSFZ) method. The electron probe microanalysis (EPMA) and inductively couple plasma (ICP) analyses revealed that there is Li evaporation from the molten zone during crystal growth due to high temperature treatment. Howe...
Single crystals of LixLa(1-x)/3NbO3 were grown successfully using the traveling solvent floating zone (TSFZ) method with LaNbO4-poor and Li-rich solvents. Crack- and inclusion-free single crystals with a typical diameter and length of 6 and 35 mm, respectively, were obtained. The crystals grown under Ar flow were black in color, and become colorles...
A new simple cubic perovskite superconductor (Ba0.62K0.38)(Bi0.92Mg0.08)O3 with a Tcmag ∼30 K has been recently synthesized by utilizing facile hydrothermal conditions at 220 °C. Here, we have employed the pseudo-potential plane-wave (PP–PW) approach based on the density functional (DFT) theory, within the generalized gradient approximation (GGA) t...
In this paper, we have used plane-wave pseudo-potential method within the general gradient approximation based on density function theory, we have observed the structural, electronic properties and Mulliken atomic population and bonding nature of the new type of ultrafast lithium ion compound LGPS. The Vickers hardness values analyzed with the help...
In this paper, we have used the plane-wave pseudopotential based first-principles density functional theory (DFT) to calculate the independent elastic constants, Young’s modulus, bulk modulus, shear modulus, Cauchy’s pressure, Poisson’s ratio, elastic anisotropy, Peierls stress, sound velocities, Debye temperature, minimum thermal conductivity, ele...
A new single-phase double perovskite superconductor (K1.00)(Ba1.00)3(Bi0.89Na0.11)4O12 with a Tc ∼ 31.5 K has been recently synthesized via the hydrothermal route. In the present study, we employ DFT (density functional theory) calculations to investigate the properties (structural, mechanical, electronic, Fermi surface, charge density) of this new...
We have calculated the structural, elastic, electronic, thermodynamic and optical properties of Sc3SnX (X = B, C) using first-principles density functional theory (DFT). The optimized structural parameters are found to be in good agreement with the experimental results of Sc3SnX 1-y (X = B, C). The mechanical stability of these compounds have been...
The structural, elastic, electronic, Vickers-Hardness, vibrational, Optical and thermo dynamical properties of potentially technologically important superconductors BaRh2P2 and SrIr2As2 are calculated using density functional theory (DFT) with CASTEP code for the first time. The structural and other physical properties of BaRh2P2 and SrIr2As2 are c...
A new single-phase double perovskite superconductor (K1.00)(Ba1.00)3(Bi0.89Na0.11)4O12 with a Tc � 31.5 K has been recently synthesized via the hydrothermal route. In the present study, we employ DFT (density
functional theory) calculations to investigate the properties (structural, mechanical, electronic, Fermi surface,
charge density) of this new...
In this paper, we have presented the density functional theory (DFT) based calculations performed within the first-principles pseudopotential method to investigate the physical properties of the newly discovered superconductor LaRu2As2 for the first time. The optimized structural parameters are in good agreement with the experimental results. The c...
In this paper, we have presented the density functional theory (DFT) based calculations performed within the first-principles pseudopotential method to investigate the physical properties of the newly discovered superconductor LaRu2As2 for the first time. The optimized structural parameters are in good agreement with the experimental results. The c...
First-principles computation on the basis of density functional theory (DFT) is executed with the CASTEP code to explore the structural, elastic, and electronic properties along with Debye temperature and theoretical Vickers’ hardness of newly discovered ordered MAX phase carbide Mo2TiAlC2. The computed structural parameters are very reasonable com...
The electronic properties (Fermi surface, band structure, and density of states (DOS)) of Al-based alloys AlM 3 (M = Zr and Cu) and AlCu2Zr are investigated using the first-principles pseudopotential plane wave method within the generalized gradient approximation (GGA). The structural parameters and elastic constants are evaluated and compared with...
The electronic properties (Fermi surface, band structure, and density of states (DOS)) of Al-based alloys AlM 3 (M = Zr and Cu) and AlCu 2 Zr are investigated using the first-principles pseudopotential plane wave method within the generalized gradient approximation (GGA). The structural parameters and elastic constants are evaluated and compared wi...
The MAX phase compound Ti5SiC4 has been theoretically studied using the first principles pseudo-potential plane wave
method within the generalized gradient approximation (GGA). The structural, elastic (bulk modulus, shear modulus,
compressibility, Young modulus, anisotropic factor, Pugh ratio, Poisson’s ratio), electronic and optical properties (di...
A theoretical study of Mo2TiAlC2 compound belonging to the MAX phases has been performed by using the first-principles pseudopotential plane-wave method within the generalized gradient approximation (GGA). We have calculated the structural, elastic, electronic and optical properties of Mo2TiAlC2. To confirm mechanical stability, the elastic constan...
Ab intio calculations were done to investigate the structural, elastic, electronic and optical properties of the Cd-containing theoretically predicted MAX phase, Ti 2 CdN, in comparison with the isostructural and already synthesized phase, Ti 2 CdC. These calculations reveal that the substitution of C by N affects the lattice parameter c, whereas t...
Ab intio calculations were done to investigate the structural, elastic, electronic and optical properties of the Cd-containing theoretically predicted MAX phase, Ti2CdN, in comparison with the isostructural and already synthesized phase, Ti2CdC. These calculations reveal that the substitution of C by N affects the lattice parameter c, whereas the l...
The MAX phase compound Ti5SiC4 has been theoretically studied using the first principles pseudo-potential plane wave method within the generalized gradient approximation (GGA). The structural, elastic (bulk modulus, shear modulus, compressibility, Young modulus, anisotropic factor, Pugh ratio, Poisson's ratio), electronic and optical properties (di...
Ab intio calculations were done to investigate the structural, elastic, electronic and optical properties of the Cd-containing theoretically predicted MAX phase, Ti 2 CdN, in comparison with the isostructural and already synthesized phase, Ti 2 CdC. These calculations reveal that the substitution of C by N affects the lattice parameter c, whereas t...
A theoretical study of TiX2 (X = Cr, Mn) with C14 laves phase compounds has been performed by using the first-principles pseudopotential plane-wave method within the generalized gradient approximation (GGA). The electronic properties (Fermi surface and charge density) have been calculated and analyzed. The optical characteristics (dielectric functi...
A theoretical study of TiX2 (X = Cr, Mn) with C14 laves phase compounds has been performed by using the first-principles pseudopotential plane-wave method within the generalized gradient approximation (GGA). The electronic properties (Fermi surface and charge density) have been calculated and analyzed. The optical characteristics (dielectric functi...
A theoretical study of TiX2 (X = Cr, Mn) with C14 laves phase compounds has been performed by using the first-principles pseudopotential plane-wave method within the generalized gradient approximation (GGA). The electronic properties (Fermi surface and charge density) have been calculated and analyzed. The optical characteristics (dielectric functi...
We have investigated theoretical Vickers hardness, thermodynamic and optical
properties of four zirconium metal based MAX phases Zr2AC (A = Al, Si, P and S) for
the first time in addition to revisiting the structural, elastic and electronic properties.
First-principles calculations are employed based on density functional theory (DFT) by
means of t...
The lithium-cobalt oxide Li x CoO 2 is a promising candidate as highly active cathode material of lithium ion rechargeable batteries. The crystalline-layered lithium cobaltite has attracted increased attention due to recent discoveries of some extraordinary properties such as unconventional transport and magnetic properties. Due to layered crystal...
The rare occurrence of type-I superconductivity in binary system ScGa 3 has experimentally been shown recently. In the present paper we study the electronic, optical, thermodynamic properties and some aspects of superconductivity of this compound using first-principles calculations. The mechanical properties like elastic constants, bulk modulus, sh...
The rare occurrence of type-I superconductivity in binary system ScGa 3 has experimentally been shown recently. In the present paper we study the electronic, optical, thermodynamic properties and some aspects of superconductivity of this compound using first-principles calculations. The mechanical properties like elastic constants, bulk modulus, sh...
First-principles investigation of the geometry, electronic band structure, Vickers hardness,
thermodynamic and optical properties of three superconducting MAX compounds
Nb2AsC, Nb2InC and Mo2GaC have been carried out by the plane-wave pseudopotential
method based on density functional theory (DFT) implemented in the CASTEP code.
The theoretical Vic...
First-principles investigation of the geometry, electronic band structure, Vickers hardness, thermodynamic and optical properties of three superconducting MAX compounds Nb2AsC, Nb2InC and Mo2GaC have been carried out by the plane-wave pseudopotential
method based on density functional theory (DFT) implemented in the CASTEP code. The theoretical Vic...
First-principles investigation of the geometry, electronic band structure, Vickers hardness , thermodynamic and optical properties of three superconducting MAX compounds Nb 2 AsC, Nb 2 InC and Mo 2 GaC have been carried out by the plane-wave pseudopotential method based on density functional theory (DFT) implemented in the CASTEP code. The theoreti...
First-principles investigation of the geometry, electronic band structure, Vickers hardness , thermodynamic and optical properties of three superconducting MAX compounds Nb 2 AsC, Nb 2 InC and Mo 2 GaC have been carried out by the plane-wave pseudopotential method based on density functional theory (DFT) implemented in the CASTEP code. The theoreti...
First-principles investigation of the geometry, electronic band structure, Vickers hardness, thermodynamic and optical properties of three superconducting MAX compounds Nb2AsC, Nb2InC and Mo2GaC have been carried out by the plane-wave pseudopotential method based on density functional theory (DFT) implemented in the CASTEP code. The theoretical Vic...
We report here ab initio density functional theory (DFT) calculations of structural, elastic, Peierls stress, thermodynamic and optical properties of RRh3B (R = Y, Zr and Nb) using the plane wave pseudopotential method. The materials possess better ductile behavior in comparison with a selection of layered MAX phases but the anisotropy is strong, p...
We present first-principles density functional theory (DFT) investigations of
mechanical, thermodynamic and optical properties of synthesized
inverse-perovskites Sc3InX (X = B, C, N). The elastic constants at zero
pressure and temperature are calculated and the anisotropic behavior of the
compounds is illustrated. All the three materials are shown...
A theoretical study of the newly identified Ti 5 Al 2 C 3 belonging to the MAX phases has been performed by using the first-principles pseudopotential plane-wave method within the generalized gradient approximation (GGA). The energy band structure and optical properties are reported for the first time. It is seen that Ti 3d electrons mainly contrib...
We report here ab initio density functional theory (DFT) calculations of
structural, elastic, Peierls stress, thermodynamic and optical properties of
RRh3B (R = Y, Zr and Nb) using the plane wave psedudopotential method. The
materials possess better ductile behavior in comparison with a selection of
layered MAX phases but the anisotropy is strong,...
The structural parameters with stability upon Si incorporation and elastic, electronic, thermodynamic and optical properties of Ti 3 Al 1 À x Si x C 2 (0 rx r 1) are investigated systematically by the plane wave pseudopotential method based on the density functional theory (DFT). The increase of some elastic parameters with increasing Si-content re...
A theoretical study of the newly identified Ti5Al2C3 belonging to the MAX
phases has been performed by using the first-principles pseudopotential
plane-wave method within the generalized gradient approximation (GGA). The
energy band structure and optical properties are reported for the first time.
It is seen that Ti 3d electrons mainly contribute t...
The structural parameters with stability upon Si incorporation and elastic,
electronic, thermodynamic and optical properties of Ti3Al1-xSixC2 (0 \leq x
\leq 1) are investigated systematically by the plane wave psedudopotential
method based on the density functional theory (DFT). The increase of some
elastic parameters with increasing Si-content ren...
This article reports on the elastic, electronic and optical properties of predicted Ni-rich nitrides ANNi3 (A = Pt, Ag, Pd) in comparison with isostructural superconducting counterpart ZnNNi3. We have used first-principles density functional theory (DFT) with generalized gradient approximation (GGA). The independent elastic constants (C11, C12, and...
We study a newly predicted layered-ternary compound Ti 4 SiN 3 in its α-and β-phases. We calculate their mechanical, electronic and optical properties and then compare these with those of other compounds M 4 AX 3 (M = V, Ti, Ta; A = Si, Al; X = N, C). The results show that the hypothetical Ti 4 SiN 3 shows an improved behavior of the resistance to...
We study a newly predicted layered-ternary compound Ti4SiN3 in its {\alpha}- and {\beta}-phases. We calculate their mechanical, electronic and optical properties and then compare these with those of other compounds M4AX3 (M = V, Ti, Ta; A = Si, Al; X = N, C). The results show that the hypothetical Ti4SiN3 shows an improved behavior of the resistanc...
