arXiv subjects

S. H. Naqib

Publications and source records attributed to S. H. Naqib.

At least 91 records · Page 5Linked to original sources

arXiv2018

Physical properties of niobium based intermetallics (Nb3B; B = Os, Pt, Au): a DFT based ab-initio study

Structural, elastic and electronic band structure properties of A-15 type Nb-based intermetallic compounds Nb3B (B = Os, Pt, Au) have been revisited using first principles calculations based on the density functional theory (DFT). All these show excellent agreement with previous reports. More importantly, electronic bonding, charge density distribution and Fermi surface features have been studied in detail for the first time. Vickers hardness of these compounds is also studied. The Fermi surfaces of Nb3B contain both hole- and electron-like sheets, the features of which change systematically as one move from Os to Au. The electronic charge density distribution implies that Nb3Os, Nb3Pt and Nb3Au have a mixture of ionic and covalent bondings with a substantial metallic contribution. The charge transfer between the atomic species in these compounds has been explained via the Mulliken bond population analysis and the Hirshfeld population analysis. The bonding properties show a good correspondence to the electronic band structure derived electronic density of states (DOS) near the Fermi level. Debye temperature of Nb3B (B = Os, Pt, Au) have been estimated from the elastic constants and show a systematic behavior as a function of the B atomic species. We have discussed implications of the results obtained in this study in details in this paper.

cond-mat.mtrl-sci↗

arXiv2018

Effects of transition metals on physical properties of M2BC (M = V, Nb, Mo and Ta): a DFT calculation

The electronic band structures along with Fermi surface, anisotropy, Vickers hardness, analysis of Mulliken populations, optical and thermodynamic properties were studied for the first time. The optimized unit cell parameters are compared with available theoretical and experimental results and a reasonable agreement is recorded. The mechanical stability of these compounds is confirmed. All the compounds herein exhibit metallic conductivity where major contribution comes from d-orbital electrons. The hardness values of 10.71, 12.44, 8.52 and 16.80 GPa were recorded for M2BC (M = V, Nb, Mo and Ta) compounds, respectively. The value of bulk modulus, B is found to increase in the sequence B (V2BC) < B (Nb2BC) < B (Ta2BC) < B (Mo2BC), indicates Mo2BC is highly stiff among all compounds. The Mo2BC and Ta2BC compound might be considered as potential candidates for protection of cutting and forming tools due to the moderately ductile and highly stiff behavior compared to other benchmark hard coating materials such as TiN, TiAlN, Ti0.5Al0.5N and c-BN. Ta2BC compound could also be a promising thermal barrier coating (TBC) material due to the reasonable results of minimum thermal conductivity, Debye temperature and damage tolerance behavior. Various optical functions such as dielectric constants, refractive index, photo-conductivity, absorption, loss function and reflectivity) are calculated and discussed in details. The amount of reflectivity was always more than around 50% with no significant change in the near infrared, visible light and near ultraviolet region (up to ~6 eV), which results a promising coating material to diminish solar heating as well.

cond-mat.mtrl-sci↗

arXiv2018

First principles study of M2InC (M = Zr, Hf and Ta) MAX phases: The effect of M atomic species

We have studied the physical properties of M2InC (M = Zr, Hf and Ta) MAX phases ternary carbides using density functional theory (DFT) methodology. The structural, elastic and electronic properties are revisited (and found to be in good agreement with recently reported results). The charge density distribution, Fermi surface features, Vickers hardness, dynamical stability, thermodynamics and optical properties have been investigated for the first time. The calculated single crystal elastic constants and phonon dispersion curves endorse the mechanical and dynamical stability of all the compounds under study. The calculated single crystal elastic constants Cij and polycrystalline elastic constants are found to increase with increasing atomic number of M species (M = Zr, Hf and Ta). The values of Pugh ratio and Poisson ratio revealed the brittleness of the compounds under study associated with strong directional covalent bond with a mixture of ionic contribution. Overlapping of conduction band and valence band at Fermi level notify the metallic nature of M2InC (M = Zr, Hf and Ta) MAX phases. Low values of Vicker hardness indicate the softness of the materials and easy machinability.. The thermodynamic properties, such as the free energy, enthalpy, entropy, specific heat capacity and Debye temperature are evaluated using the phonon dispersion curves and a good correspondence is found with the M atomic species. Electronically important optical properties, e.g., dielectric functions, refractive index, photoconductivity, absorption coefficient, loss function and reflectivity are calculated and discussed in detail in this study.

cond-mat.mtrl-sci↗

arXiv2017

Recently synthesized (Zr1-xTix)2AlC (0 - x - 1) solid solutions: Theoretical study of the effects of M mixing on physical properties

The effects of M atomic species mixing on the physical properties of newly synthesized MAX phase (Zr1-xTix)2AlC solid solutions have been studied by means of density functional theory (DFT) calculations. The lattice constants in good accord with the experimental results, are found to decrease with Ti content. The elastic constants, Cij, and the other polycrystalline elastic moduli have been calculated. The elastic constants satisfy the mechanical stability conditions of these solid solutions. The constants C11, C33 and C44 are found to increase with Ti contents up to x = 0.67, thereafter these decrease slightly. A reverse trend is followed by C12 and C13. The elastic moduli are also found to increase up to x = 0.67, beyond which these moduli go down slightly. Pughs ratio and Poissons ratio both confirm the brittleness of (Zr1-xTix)2AlC. Different anisotropy factors revealed the anisotropic character of these solid solutions. A non-vanishing value of the electronic energy density of states (EDOS) at the Fermi level suggests that (Zr1-xTix)2AlC are metallic in nature. A mixture of covalent, ionic and metallic bonding has been indicated from the electronic structure with dominant covalent bonding due to hybridization of Zr-4d states and C-2p states. The variation of elastic stiffness and elastic parameters with x is seen to be correlated with partial DOS (PDOS) and charge density distribution. The calculated Debye temperature and minimum thermal conductivity are found to increase with Ti contents, while melting temperature is the highest for x = 0.67. The solid solution with x = 0.67 shows improved mechanical and thermal properties compared to that of the two end members Zr2AlC and Ti2AlC. The study of charge transport properties of (Zr1-xTix)2AlC reveals the metallic nature with saturated resistivity. The maximum power factor is obtained at 400 K for (Zr1-xTix)2AlC.

cond-mat.mtrl-sci↗

arXiv2017

Zn-induced in-gap electronic states in La214 probed by uniform magnetic susceptibility: relevance to the suppression of superconducting Tc

Substitution of isovalent non-magnetic defects, such as Zn, in CuO2 plane strongly modifies the magnetic properties of strongly electron correlated hole doped cuprate superconductors. The reason for enhanced uniform magnetic susceptibility, \c{hi}, in Zn substituted cuprates is debatable. So far, the observed magnetic behavior has been analyzed mainly in terms of two somewhat contrasting scenarios, (a) that due to independent localized moments appearing in the vicinity of Zn arising because of the strong electronic/magnetic correlations present in the host compound and (b) that due to transfer of quasiparticle spectral weight and creation of weakly localized low energy electronic states associated with each Zn atom in place of an in-plane Cu. If the second scenario is correct, one should expect a direct correspondence between Zn induced suppression of superconducting transition temperature, Tc, and the extent of the enhanced magnetic susceptibility at low temperature. In this case, the low-T enhancement of \c{hi} would be due to weakly localized quasiparticle states at low energy and these electronic states will be precluded from taking part in Cooper pairing. We explore this second possibility by analyzing the \c{hi}(T) data for La2-xSrxCu1-yZnyO4 with different hole contents, p (= x), and Zn concentrations (y) in this paper. Results of our analysis support this scenario.

cond-mat.supr-con↗

arXiv2017

Structural, elastic, electronic, and bonding properties of intermetallic Nb3Pt and Nb3Os compounds: a DFT study

Theoretical investigation of structural, elastic, electronic and bonding properties of A-15 Nb-based intermetallic compounds Nb3B (B = Pt, Os) have been performed using first principles calculations based on the density functional theory (DFT). Optimized cell parameters are found to be in good agreement with available experimental and theoretical results. The elastic constants at zero pressure and temperature are calculated and the anisotropic behaviors of the compounds are studied. Both the compounds are mechanically stable and ductile in nature. Other elastic properties such as Pugh's ratio, Cauchy pressure, machinability index are derived for the first time. Nb3Os is expected to have good lubricating properties compared to Nb3Pt. The electronic band structure and energy density of states (DOS) have been studied with and without spin-orbit coupling (SOC). The band structures of both the compounds are spin symmetric. Electronic band structure and DOS reveal that both the compounds are metallic and the conductivity mainly arise from the Nb 4d states. The Fermi surface features have been studied for the first time. The Fermi surfaces of Nb3B contain both hole- and electron-like sheets which change as one replaces Pt with Os. The electronic charge density distribution shows that Nb3Pt and Nb3Os both have a mixture of ionic and covalent bonding. The charge transfer between atomic species in these compounds has been explained by the Mulliken bond population analysis.

cond-mat.mtrl-sci↗

arXiv2017

Predicted MAX phase Sc2InC: Dynamical stability, vibrational and optical properties

First principles pseudopotential calculations have been performed for the first time to investigate the phonon dispersion, thermodynamic and optical properties including charge density, Fermi surface, Mulliken population analysis, theoretical Vickers hardness of predicted MAX phase Sc2InC. We revisited the structural, elastic and electronic properties of the compound which assessed the reliability of our calculations. The analysis of the elastic constants and the phonon dispersion along with phonon density of states indicates the mechanical stability and dynamical stability of the MAX phase. The Helmholtz free energy, internal energy, entropy specific heat capacity and Debye temperature have also been calculated from the phonon density of states. Mulliken population analysis indicates the existence of prominent covalency in chemical bonding of Sc2InC. The electronic charge density mapping shows a combination of ionic, covalent and metallic bonding in the compound. The Fermi surface is comprised due to the low dispersive Sc 3d and C 2p states from the [ScC] blocks. The phase is expected to be a soft material and easily mechinable due to its low Vicker hardness value. Furthermore, the analysis of various optical properties (such as dielectric function, refractive index, photoconductivity, absorption coefficients, loss function and reflectivity) suggests that the nanolaminate Sc2InC is a promising candidate for optoelectronic devices in the visible and ultraviolet energy regions and as a coating material to avoid solar heating.

cond-mat.mtrl-sci↗

arXiv2017

First-principles study of superconducting ScRhP and ScIrP pnictides

For the first time, we have reported in this study an ab initio investigation on elastic properties, Debye temperature, Mulliken population, Vickers hardness, and charge density of superconducting ScRhP and ScIrP phosphides. The optimized cell parameters show fair agreement with experimental results. The elastic constants and moduli, Poisson's as well as Pugh's ratio and elastic anisotropy factors have also been calculated to understand the mechanical behavior of these ternary compounds. Their mechanical stability is confirmed via the calculated elastic constants. The calculated values for Poisson's and Pugh's ratio indicate the ductile nature of these compounds. ScIrP is expected to be elastically more anisotropic than ScRhP. The estimated value of Debye temperature predicts that ScRhP is thermally more conductive than ScIrP and the phonon frequency in ScRhP is higher than that in ScIrP. The hardness of ScRhP is lower due to the presence of anti-bonding Rh-Rh in ScRhP. The investigated electronic structure predict that the metallic conductivity of ScRhP reduces significantly when Rh is replaced with Ir. The main contribution to the total density of states (TDOS) at Fermi-level (EF) comes from the d-electrons of Sc and Rh/Ir in both compounds. These two ternary compounds are characterized mainly by metallic and covalent bonding with little ionic contribution. As far as superconductivity is concerned, the matrix elements of electron-phonon interaction are noticeably enhanced in ScIrP compared to that in ScRhP.

cond-mat.mtrl-sci↗

arXiv2017

Elastic, thermodynamic, electronic and optical properties of recently discovered transition metal boride NbRuB superconductors: an ab-initio investigation

The elastic, thermodynamic, electronic, and optical properties of recently discovered and potentially technologically important transition metal boride NbRuB, have been investigated using the density functional formalism. Both generalized gradient approximation (GGA) and local density approximation (LDA) were used for geometrical optimization and for estimation of various elastic moduli and constants. The optical properties of NbRuB have been studied for the first time with different photon polarizations. The frequency (energy) dependences of various optical constants compliment quite well to the essential features of the electronic band structure calculations. Debye temperature of NbRuB has been estimated form the thermodynamical study. All these theoretical estimates have been compared with published results, where available, and discussed in detail. Both electronic band structure and optical conductivity reveal robust metallic characteristics. NbRuB possesses significant elastic and electronic anisotropy. The effects of electronic band structure and Debye temperature on the emergence of superconductivity have also been analyzed.

cond-mat.mtrl-sci↗

arXiv2017

Mechanical behavior, bonding nature, and defect processes of Mo2ScAlC2: a new ordered MAX phase

In the present study we employed density functional theory calculations to investigate the mechanical behavior, bonding nature and defect processes of the new ordered MAX phase Mo2ScAlC2. The mechanical stability of the compound is verified with its single crystal elastic constants. The new phase Mo2ScAlC2 is anticipated to be prone to shear along the crystallographic b and c axes, when a rational force is applied to the crystallographic a axis. The compressibility along the <001> direction under uniaxial stress is expected to be easier in Mo2ScAlC2. Additionally, the volume deformation should be easier in Mo2ScAlC2 than in the isostructural Mo2TiAlC2. Mo2ScAlC2 is predicted to behave in a brittle manner. Due to its higher Debye temperature, Mo2ScAlC2 is expected to be thermally more conductive than Mo2TiAlC2. The cross-slip pinning procedure should be significantly easier in Mo2ScAlC2 as compared to Mo2TiAlC2. The new ordered MAX phase Mo2ScAlC2 has a mixed character of strong covalent and metallic bonding with limited ionic nature. Both Mo-C and Mo-Al bonds are expected to be more covalent in Mo2ScAlC2 than those of Mo2TiAlC2. the level of covalency of Sc-C bond is somewhat low compared to a similar bond Ti-C in Mo2TiAlC2. Due to its reduced hardness, Mo2ScAlC2 should be softer and more easily machinable compared to Mo2TiAlC2. Fermi surface topology of the new compound is formed mainly due to the low-dispersive Mo 4d-like bands. The intrinsic defect processes reveal that the level of radiation tolerance in Mo2ScAlC2 is not as high as in other MAX phases such as Ti3AlC2.

cond-mat.mtrl-sci↗

arXiv2017

Ab-initio study of mechanical and electronic properties of MoAlB

Using first-principles calculations, the structural, elastic and electronic properties of MoAlB have been investigated for the first time. The optimized lattice constants exhibit fair agreement with the experimental values. The computed elastic constants satisfy the mechanical stability conditions for the MoAlB. The Mo-based boride MoAlB is elastically anisotropic and can be classified as brittle material. This boride is expected to show reasonable thermal conductivity due to its high Debye temperature of 693 K. The metallic electrical conductivity of this compound is predicted from the electronic band structure calculations. The chemical bonding in MoAlB is basically covalent in nature which is supported by the calculated electronic density of states (DOS), Mulliken population, and charge density distribution. The estimated hardness value of 11.6 GPa for MoAlB suggests that it is softer compared to many other borides. The Fermi surface is formed due to low dispersive Mo 4d-like bands, which makes the compound a conductive one.

cond-mat.mtrl-sci↗

arXiv2016

New Ternary Superconducting Compound LaRu2As2: Physical Properties from DFT Calculations

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 calculated independent elastic constants ensure mechanical stability of the compound. The calculated Cauchy pressure, Pugh's ratio as well as Poisson's ratio indicate that LaRu2As2 should behave as a ductile material. Due to low Debye temperature, LaRu2As2 may be used as a thermal barrier coating (TBC) material. The new compound should exhibit metallic nature as its valence bands overlap considerably with the conduction bands. LaRu2As2 is expected to be a soft material and easily machineable because of its low hardness value of 6.8 Gpa. The multi-band nature is observed in calculated Fermi surface. A highly anisotropic combination of ionic, covalent, and metallic interactions is expected in accordance with charge density calculations.

cond-mat.mtrl-sci↗

arXiv2016

Newly synthesized Zr2(Al0.58Bi0.42)C, Zr2(Al0.2Sn0.8)C, and Zr2(Al0.3Sb0.7)C MAX phases: A first-principles study

The structural, elastic, and electronic properties of newly synthesized Zr2(Al0.58Bi0.42)C, Zr2(Al0.2Sn0.8)C, and Zr2(Al0.3Sb0.7)C MAX nanolaminates have been studied using first-principles density functional theory (DFT) calculations for the first time. Theoretical Vickers hardness has also been estimated for these compounds. All the calculated results are compared with experimental data and also with that of recently discovered Zr2AlC phase, where available. Zr2(Al0.58Bi0.42)C and Zr2(Al0.2Sn0.8)C are the two first Bi and Sn containing MAX compounds. The calculated structural parameters are found to be in good agreement with the experimental data. The single crystal elastic constants Cij and other polycrystalline elastic coefficients have been calculated and the mechanical stabilities of these compounds have been theoretically confirmed. The bulk modulus increases and the shear modulus decreases due to partial Bi/Sn/Sb substitution for Al in Zr2AlC. The calculated elastic moduli show that these Bi/Sn/Sb containing MAX phases are more anisotropic than Zr2AlC, and have a tendency towards ductility. The Vickers hardness decreases in the Bi/Sn/Sb containing compounds. Further, the electronic band structures and electronic density of states (EDOS) are calculated and the effects of different elemental substitution on these properties are investigated. The electronic band structures show metallic characteristics with contribution predominantly coming from the Zr 4d orbitals. Partial presence of Bi/Sn/Sb atoms increases the EDOS at the Fermi level to some extent. Possible implications of the theoretical results for these recently discovered MAX nanolaminates have been discussed in detail in this paper.

cond-mat.mtrl-sci↗

arXiv2016

First-principles prediction of mechanical and bonding characteristics of new T2 superconductor Ta5GeB2

In the present paper, DFT (Density Functional Theory) based first-principles methods are applied to investigate the mechanical and bonding properties of newly synthesized T2 phase superconductor Ta5GeB2 for the first time. The calculated lattice constants are in reasonable agreement with the experiment. The elastic constants (Cij), bulk modulus (B), shear modulus (G), Young's modulus (Y), Poisson ratio (nu), Pugh ratio (G/B), and elastic anisotropy factor, A, of Ta5GeB2 are calculated to explore the mechanical behavior of the compound.To give an explanation of the bonding nature of this new ternary tetragonal system, the band structure, density of states, and Mulliken atomic population are investigated. The estimated Debye temperature and Vickers hardness are also used to justify both the mechanical and bonding properties of Ta5GeB2.

cond-mat.mtrl-sci↗

arXiv2016

Ab initio Investigation of Vibrational, Thermodynamic, and Optical properties of Sc2AlC MAX compound

The structural, vibrational, thermodynamical and optical properties of technologically important, weakly coupled MAX compound, Sc2AlC are calculated using density functional theory (DFT). The structural properties of Sc2AlC are compared with results reported earlier. The vibrational, thermodynamical, and optical properties are theoretically estimated for the first time. The phonon dispersion curve has been calculated and the dynamical stability of this compound has been investigated. The optical and acoustic modes are observed clearly. We have calculated the Helmholtz free energy (F), internal energy (E), entropy (S) and specific heat capacity (Cv) from the phonon density of states. Various optical parameters have also been calculated. The reflectance spectrum shows that it this compound has the potential to be used as a solar reflector.

cond-mat.mtrl-sci↗

arXiv2016

Structural, elastic, and electronic properties of newly discovered Li2PtSi3 superconductor: Effect of transition metals

First-principles calculations within the density functional theory (DFT) with GGA-PBE exchange-correlation scheme have been employed to predict the structural, the elastic and the electronic properties of newly discovered lithium silicide superconductor, Li2PtSi3, for the first time. All the theoretical results are compared with those calculated recently for isostructural Li2IrSi3. The present study sheds light on the effect of replacement of transition metal element Ir with Pt on different mechanical, electronic, and superconducting properties. The effect of spin-orbit coupling on electronic band structure was found to be insignificant for Li2PtSi3. The difference in superconducting transition temperatures of Li2PtSi3 and Li2IrSi3 arises primarily due to the difference in electronic energy density of states at the Fermi level. Somewhat reduced Debye temperature in Li2PtSi3 plays a minor role. We have discussed the implications of the theoretical results in details in this study.

cond-mat.supr-con↗

arXiv2015

A simple model for in- and out-of-plane resistivities of hole doped cuprates

The highly anisotropic and qualitatively different nature of in- and out-of-plane charge dynamics in high-Tc cuprates cannot be accommodated within the conventional Boltzmann transport theory. The variation of in- and out-of-plane resistivities with temperature and hole content are also anomalous and cannot be explained by Fermi-liquid theory. In this study we have proposed a simple phenomenological model for the dc resistivity of cuprates by incorporating two firmly established generic features of all hole doped cuprate superconductors- (1) the pseudogap in the quasiparticle energy spectrum and (2) the T-linear resistivity at high temperatures. This T-linear behavior over an extended temperature range can be attributed to a quantum criticality, affecting the electronic phase diagram of cuprates. Experimental in-plane and out-of-plane resistivities of double layer Y(Ca)123 have been analyzed using the proposed model. This phenomenological model describes the temperature and hole content dependent resistivity over a wide range of temperature and hole content.

cond-mat.supr-con↗

arXiv2015

First-principles study of Vickers hardness and thermodynamic properties of Ti3SnC2 polymorphs

We have investigated Vickers hardness and the thermodynamic properties of the recently discovered nanolaminate carbide Ti3SnC2 polymorphs using the first-principles calculations. The chemical bonding shows a combination of covalent, ionic and metallic types. The strong covalent bonding is mainly responsible for high Vickers hardness of Ti3SnC2 polymorphs. Thermodynamic properties are studied using the quasi-harmonic Debye model. The variation of bulk modulus, thermal expansion co-efficient, specific heats, and Debye temperature with applied pressure (P) and temperature (T) are investigated systematically within the ranges of 0 - 50 GPa and 0 - 1000 K. The calculated results have been compared with available experimental and theoretical data.

cond-mat.mtrl-sci↗