arXiv subjects

Md. Zahidur Rahaman

Publications and source records attributed to Md. Zahidur Rahaman.

17 recordsLinked to original sources

arXiv2020

An Experimental and Theoretical Insights into the Dielectric Properties of (Li, Nd) Co-doped ZnO Ceramics

In this work, we report the combined effect of donor (Nd) and acceptor (Li) co-doping at the Zn-site of ZnO ceramics on structural, microstructural and dielectric properties. Combining experimental observations with DFT based theoretical study, we have shown that before experimental fabrication DFT based first principles study can be used as a good indication to have prior qualitative assessment of a dielectric medium. For implementing this objective various Li and Nd co-doped ZnO ceramics have been synthesized through the conventional solid-state reaction route. Quantitative XRD analysis reveals the formation of wurtzite hexagonal structured ZnO having space group P63mc. Meanwhile, FESEM micrographs confirm the formation of randomly aligned non-uniform grains in size and shape. We show that the average grain size distribution and density of the studied compositions are two tuning factors to control the dielectric properties of these compounds. Though the value of dielectric constant is decreased with the increase in doping content, the optimum composition Nd0.005Li0.005Zn0.99O exhibits slightly lower dielectric constant (2066 at 1 KHz) than pristine ZnO but relatively very low dielectric loss (0.20 at 1 KHz) at room temperature than pure ZnO ceramics sintered at 1623 K. For understanding the dielectric relaxation mechanism in the studied ceramics, complex impedance spectra analysis have also been performed and discussed thoroughly. This study provides a new insight for further development of colossal permittivity (CP) ceramics and extends the current understanding of CP mechanism in ceramic materials.

cond-mat.mtrl-sci↗

arXiv2018

Effect of Metal Doping on the Visible Light Absorption, Electronic Structure and Mechanical Properties of Toxic-Free CsGeCl3 Metal Halide

Toxic-free metal halide perovskites have become forefront for commercialization of the perovskite solar cells and optoelectronic devices. In the present study, for the first time we show that particular metal doping in CsGeCl3 halide can considerably enhance the absorbance both in the visible and ultraviolet light energy range. By using DFT based first principles method Mn and Ni is doped at the Ge-site of CsGeCl3 halide. We investigate the detailed structural, optical, electronic and mechanical properties of all the doped compositions theoretically. The study of optical properties exhibits that the absorption edge of both Ni and Mn-doped CsGeCl3 is shifted toward the low energy region (red shift) relative to the pristine one. An additional peak is observed for both doped profile in the visible light energy region. The study of mechanical properties ensures that both the doped samples are mechanically stable and ductile as the pristine CsGeCl3. The study of electronic properties shows that the excitation of photoelectrons is easier due to the formation of intermediate states in Mn-doped CsGeCl3. As a result Mn-doped CsGeCl3 exhibits higher absorptivity in the visible region than the Ni-doped counterpart. A combinational analysis suggests that CsGe1-xMnxCl3 is the best lead free candidate among the inorganic prsovskite materials for solar cell and optoelectronic applications.

cond-mat.mtrl-sci↗

arXiv2018

Insight into the physical properties of two niobium based compounds Nb3Be and Nb3Be2 via first principles calculation

We investigate the structural, electronic, mechanical and elastic properties of two niobium based intermetallic compounds Nb3Be and Nb3Be2 by using the DFT based theoretical method. A good agreement is found among the structural parameters of both the phases with experimentally evaluated parameters. For both the phases metallic conductivity is observed while Nb3Be phase is more conducting than that of Nb3Be2 phase. Evaluated DOS at Fermi level indicates that Nb3Be2 phase is electrically more stable than Nb3Be phase. For both phases Nb-4d states is mostly responsible for metallic conductivity. The study of total charge density and Mulliken atomic population reveal the existence of covalent, metallic and ionic bonds in both intermetallics. Both the phases are mechanically stable in nature while Nb3Be phase is more ductile than Nb3Be2 phase. The study of Vickers hardness exhibits that Nb3Be2 phase is harder than that of Nb3Be. Both compounds are anisotropic in nature while Nb3Be phase possesses large anisotropic characteristics than that of Nb3Be2 phase. The Debye temperature of both the compounds are also calculated and discussed.

cond-mat.mtrl-sci↗

arXiv2018

The Physical Properties of ThCr2Si2-type Nickel-based Superconductors BaNi2T2 (T = P, As): An ab-initio study

Employing the first-principles computations based on the density functional theory (DFT), we have investigated the structural, mechanical, electronic, bonding, optical and thermodynamics properties of newly discovered bulk superconductors BaNi2P2 (Tc ~3 K) and BaNi2As2 (Tc ~0.7 K). Our optimized lattice parameters are in good concurrence with the experimental records. The positive elastic constants reveal that both the superconductors are stable in nature. The analysis of the mechanical properties insures that both the phases are ductile in nature and show anisotropic behaviors. The analysis of the electronic band structures and density of states (TDOS and PDOS) reveals the metallic manners for both the compounds and the major contribution comes from Ni-3d states for both the phases. The calculations of the chemical bonding specify that a mixture of covalent, ionic and metallic bonds exist in both the superconductors. The high value of the dielectric constant of BaNi2As2 ensures that this compound may be used to manufacture high value capacitors. The large reflectivity in the low energy region indicates that both the compounds might be useful as coating materials to reduce solar heating. By using the elastic constants data the calculated Debye temperatures of BaNi2P2 and BaNi2As2 are 323.70 K and 272.94 K respectively, which are in good accordance with the experimental values. Finally we have calculated the thermal conductivity of these compounds which is 0.56 for BaNi2P2 and 0.46 for BaNi2As2.

cond-mat.mtrl-sci↗

arXiv2018

Pressure-dependent mechanical and thermodynamic properties of newly discovered cubic Na2He

Recently for the first time a stable compound of He and Na (Na2He) is predicted at high pressure. We explore the pressure dependent elastic, mechanical and thermodynamic properties of this newly discovered Na2He by using ab initio technique. The calculation presents good accordance between the theoretical and experimental lattice parameters. Though the most stable structure of Na2He is found at 300 GPa, present study ensures the mechanical stability of this compound up to 500 GPa. However, the Debye temperature, melting temperature and minimum thermal conductivity of Na2He are also calculated and discussed at different pressure.

cond-mat.mtrl-sci↗

arXiv2017

Ab-initio study of structural, elastic, electronic, optical and thermodynamic properties of MgV2O6

We have performed ab-initio calculations using plane-wave ultraviolet pseudopotential technique based on the density-functional theory (DFT) to study the structural, mechanical, electronic, optical and thermodynamic properties of orthorhombic MgV2O6. The calculated lattice parameters are in good agreement with the available experimental data. The second-order elastic constants and the other relevant quantities such as the Youngs modulus, shear modulus, Poissons ratio, compressibility, anisotropy factor, sound velocity, and Debye temperature have been calculated. After analyzing the calculated elastic constants, it is shown that the compound under study is mechanically stable. The analysis of the electronic band structure shows that this compound reveals semiconducting nature with band gap 2.195 eV and the contribution predominantly comes from O-2s states.

cond-mat.mtrl-sci↗

arXiv2017

Investigation on the Physical Properties of Two Laves Phase Compounds HRh2 (H = Ca and La): A DFT Study

Structural, elastic, electronic and optical properties of laves phase intermetallic compounds CaRh2 and LaRh2 prototype with MgCu2 are investigated by using the first principle calculations. These calculations stand on density functional theory (DFT) from CASTEP code. The calculated lattice parameters are consistent with the experimental values. The significant elastic properties, like as bulk modulus, shear modulus, Youngs modulus and the Poissons ratio are determined by applying the Voigt Reuss Hill (VRH) approximation. The analysis of Pughs ratio shows the ductile nature of both the phases. Metallic conductivity is observed for both the compounds. Most of the contribution originates from Rh 4d states at Fermi level in DOS. The study of bonding characteristics reveals the existence of ionic and metallic bonds in both intermetallics. The study of optical properties indicates that maximum reflectivity occurs in low energy region implying the characteristics of high conductance of both the phases. Absorption quality of both the phases is good in the visible region.

cond-mat.mtrl-sci↗

arXiv2017

ThCr2Si2-type Ru-based superconductors LaRu2M2 (M = P and As): An ab-initio investigation

ThCr2Si2-type Ru-based superconductors LaRu2P2 and LaRu2As2 with Tc ~ 4 K and 7.8 K respectively have been reported very recently. Using the first principles method we investigate the details physical and superconducting properties including the structural properties, electronic properties, elastic properties and Thermodynamic properties of these newly discovered superconductors. Our investigated lattice parameters accord well with the experimental result. The analysis of the electronic band structure and density of states (DOS) indicates the metallic nature of both the compounds emerges from the La and Ru and the study of chemical bonding implies that a mixture of covalent, ionic and metallic bonds exist in both the compounds. The study of the mechanical properties revels that LaRu2P2 is brittle in nature while LaRu2As2 demonstrates the ductile nature and both the compounds show anisotropic characteristics. Finally we determine the Debye temperature and details superconducting parameters indicating that both the compounds under study are phonon-mediated medium coupled BCS superconductors.

cond-mat.mtrl-sci↗

arXiv2017

Investigation on different physical aspects such as structural, elastic, mechanical, optical properties and Debye temperature of Fe2ScM (M = P and As) semiconductors: a DFT based first principles study

With the help of first principles calculation method based on the density functional theory we have investigated the structural, elastic, mechanical properties and Debye temperature of Fe2ScM (M = P and As) compounds under pressure up to 60 GPa. The optical properties have been investigated under zero pressure. Our calculated optimized structural parameters of both the compounds are in good agreement with the other theoretical results. The calculated elastic constants show that Fe2ScM (M = P and As) compounds are mechanically stable up to 60 GPa.

cond-mat.mtrl-sci↗

arXiv2016

Novel 122-type Ir-based superconductors BaIr2Mi2 (Mi = P and As): A density functional study

We explore the structural, electronic, bonding, mechanical, thermodynamic and superconducting properties of two newly discovered isostructural bulk superconductors barium iridium phosphide BaIr2P2 (Tc ~ 2.1 K) and barium iridium arsenide BaIr2As2 (Tc ~ 2.45 K). The optimized structural parameters of both the compounds show good agreement with the experimentally evaluated values. The replacement of P by As mostly affects the c value, whereas a remains approximately the same. Metallic conductivity is observed for both the superconductors. The analysis of DOS, Mulliken atomic populations and total charge density revel a complex bonding in BaIr2P2 and BaIr2As2 with ionic, covalent and metallic characteristics. Mechanical and dynamical stability of both the phases is confirmed by analyzing the elastic constant data.

cond-mat.mtrl-sci↗

arXiv2016

The structural, elastic, electronic and optical properties of MgCu under pressure: A first-principles study

The effect of pressure on the structural, elastic and electronic properties of the intermetallic compound MgCu with a CsCl-type structure have been investigated using ab-initio technique. The optical properties have been studied under normal pressure. We have carried out the plane-wave pseudopotential approach within the framework of the first-principle density functional theory (DFT) implemented within the CASTEP code. The calculated structural parameters show a good agreement with the experimental and other theoretical results.

cond-mat.mtrl-sci↗

arXiv2016

Variation of the physical properties of four transition metal oxides SrTMO3 (TM = Rh, Ti, Mo, Zr) under pressure: An ab initio study

Using first principles calculations, we have studied the structural and elastic properties of SrTMO3 (TM = Rh, Ti, Mo, Zr) under pressure by the plane wave pseudopotential method based on the density functional theory (DFT) within the generalized gradient approximation (GGA). The optical properties have been investigated under zero pressure. It is observed that the calculated lattice parameters are in good agreement with the available experimental result and previous theoretical results.

cond-mat.mtrl-sci↗

arXiv2016

The structural, elastic and optical properties of ScM (M = Rh, Cu, Ag, Hg) intermetallic compounds under pressure by ab initio simulations

The influence of pressure on the structural and elastic properties of ScM (M = Rh, Cu, Ag, Hg) compounds has been performed by using ab initio approach pseudopotential plane- wave method based on the density functional theory within the generalized gradient approximation (GGA). The optical properties have been investigated under zero pressure. It is found that the optimized lattice parameters for all metals are in good agreement with the experimental data and other available theoretical values.

cond-mat.mtrl-sci↗

arXiv2016

First-principles calculations of structural, electronic and optical properties of HfZn2

The structural, electronic and optical properties of nearly ferromagnetic compound HfZn2 have been studied using ab-initio technique. We have carried out the plane-wave pseudopotential approach within the framework of the first-principles density functional theory (DFT) implemented within the CASTEP code. The calculated structural parameters show a good agreement with the experimental results. In our work we have used GGA-PBE to calculate the electronic properties and it is found that the results exhibit similar band structure qualitatively with the results calculated using LDA. The electronic band structure reveals metallic conductivity and the major contribution comes from Hf-5d states. Our results for structural and electronic properties are compared with the experimental and other theoretical results wherever these are available.

cond-mat.mtrl-sci↗

arXiv2016

Superconductivity at ~ 0.049 K in Laves phase HfZn2 predicted by first principles

We report the superconductivity at Tc ~ 0.049 K in Laves phase HfZn2. Based on the first principles method we have studied the details structural and electronic properties of HfZn2 according to which there are 4.67 states eV-1 fu-1 at Fermi level. Using this value we calculate the specific heat coefficient γ theoretically as 10.97 mJ/ K2 mol and then systematically calculate the electron-phonon coupling constant λ as 0.45. Finally applying these values in McMillan formula we get the superconducting critical temperature of HfZn2 as approximately 0.049 K.

cond-mat.mtrl-sci↗

arXiv2016

Novel Laves phase superconductor NbBe2: A theoretical investigation

A new Laves phase superconductor NbBe2, prototype with MgCu2, having maximum Tc ~2.6 K has been reported very recently. Based on first-principle calculations, we systematically study the structural, elastic, mechanical, electronic, thermal and superconducting properties of the newly reported superconducting intermetallic compound NbBe2. Finally, we investigate the electron-phonon coupling constant, phonon dispersion curve and density of states which indicates that the compound under study is a weakly coupled BCS superconductor.

cond-mat.mtrl-sci↗

arXiv2015

First principles investigation of structural, electronic and optical properties of MgRh intermetallic compound

The structural electronic and optical properties of intermetallic compound MgRh were investigated by using the ab-initio technique from CASTEP code. In this study we have carried out the pseudo-potential plane-wave (PP-PW) method based on the density functional theory (DFT), within the generalized gradient approximation (GGA). Our calculated structural parameters and corresponding graphical values fit with other previous available experimental data and other theoretical observations. The calculated electronic band structure reveals metallic conductivity and the major contribution comes from Rh-d states. Comparison between our investigated properties and experimental data shows good agreement. The optical functions (dielectric functions, refractive index, absorption spectrum, conductivity, energy loss spectrum and reflectivity) have been calculated and discussed. This is the first quantitative prediction of the electronic and optical properties of intermetallic compound MgRh alloy, since it has not been reported yet. The calculated optical functions reveal that the reflectivity is high in the ultraviolet region up to 73 eV for MgRh, showing this to be promising coating materials.

cond-mat.mtrl-sci↗