Theoretical investigation of structural, elastic, and electronic properties of ternary boride MoAlB

Ali, M. A.; Hadi, M. A.; Hossain, Moazzem; Naqib, S. H.; Islam, A. K. M. A.

doi:10.1002/pssb.201700010

Cited by 123 publications

(65 citation statements)

References 48 publications

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“…The effective valence charge (EVC) and bond overlap population (BOP) analysis have been made using the Mulliken atomic population (MAP) for which the formalism can be found elsewhere . The MAP and the EVC effectively provides information regarding the nature of chemical bonding.…”

Section: Resultsmentioning

confidence: 99%

Predicted MAX Phase Sc₂InC: Dynamical Stability, Vibrational and Optical Properties

Chowdhury

Ali

Hossain

et al. 2017

Physica Status Solidi (b)

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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 Sc2InC. The Helmholtz free energy, internal energy, entropy specific heat capacity, and Debye temperature have also been calculated. 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 machinable due to its low Vickers hardness value. Furthermore, the analysis of various optical properties 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.

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Section: Resultsmentioning

confidence: 99%

Predicted MAX Phase Sc₂InC: Dynamical Stability, Vibrational and Optical Properties

Chowdhury

Ali

Hossain

et al. 2017

Physica Status Solidi (b)

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“…Table 3 shows the Poisson's ratio [σ] for all compositions. The Poisson's ratio is extremely important in materials application point of view which determines the ductile behavior or brittleness of materials with a decisive factor of 0.26 [73,74]. A value of σ less than 0.26 indicates the brittleness of materials otherwise ductile behavior of materials.…”

Section: Mechanical Propertiesmentioning

confidence: 99%

Mechanical behavior, enhanced dc resistivity, energy band gap and high temperature magnetic properties of Y-substituted Mg–Zn ferrites

Ali

Khan

Hossain

et al. 2020

Mater. Res. Express

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We report the synthesis of Y-substituted Mg-Zn [Mg 0.5 Zn 0.5 Y x Fe 2−x O 4 (0x0.05)] ferrites using conventional standard ceramic technique. The samples were characterized by x-ray diffraction (XRD) analysis, field emission scanning electron microscopy (FESEM), FTIR spectroscopy, UV-Vis spectroscopy and quantum design physical properties measurement system (PPMS). XRD patterns confirm the single phase cubic spinel structure up to x=0.03 and appearance of a secondary phase of YFeO 3 for higher Y contents. FESEM images depict the distribution of grains and EDS spectra confirmed the absence of any unwanted element. Completion of solid state reaction and formation of spinel structure has been revealed from FTIR spectra. The FTIR data along with lattice constant, bulk density and porosity were further used to calculate the stiffness constant (C ij ), elastic constant and Debye temperatures. Mechanical stability of all studied compositions is confirmed from C ij using Born stability conditions. Brittleness and isotropic nature are also confirmed using Poisson's ratio and anisotropy constants, respectively. The enhancement of dc electrical resistivity (10 5 Ω cm to 10 6 Ω cm) with Y content is observed. The energy band gap (increased with Y contents) is found in good agreement with dc electrical resistivity. Ferrimagnetic to paramagnetic phase change has been observed from the field dependent high temperature magnetization curves. The magnetic moments and saturation magnetization were found to be decreased with increasing temperature. The Curie temperature (T c ) has been measured from temperature dependent magnetic moment (M-T) and initial permeability (μ′ i -T) measurements and found to be in good agreement with each other. Decrease in T c with Y content is due to redistribution of cations and weakening of the exchange coupling constant. The magnetic phase transition has been analyzed by Arrott plot and found to have second order phase transition. The dc resistivity endorses the prepared ferrites are suitable for high frequency and high temperature magnetic device applications as well.Mg-Zn ferrite is one of the most used soft ferrites because of its high electrical resistivity, low cost, low dielectric loss, high mechanical hardness and superior environmental stability [13]. Mg-Zn ferrites with higher resistivity (10 6 -10 7 Ω cm) make its suitability in high frequency applications [13]. Most of (∼ 90%) Mg 2+ ions are located on the B-sites and small fraction (∼10%) occupies in the A-sites [14,15]. However, the Zn 2+ ions have a preference to occupy A-sites in the spinel lattice [16,17]. The Fe 3+ ions are distributed on both A-and B-sites [18]. Therefore, the physical properties of the Mg-Zn ferrites are determined by the cations distribution over the A-and B-sites. The physical properties can be altered by introducing the different metallic ions results the cations distribution modification on the A-and B-sites. The factors that determine cation distributions are ionic radius, charge, site preference and le...

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“…The rate of increase of Debye temperature with pressure is high at low applied pressure; it decreases somewhat at higher temperatures. In this study, we have estimated θ D under ambient condition using two different methodologies -via quasi-harmonic Debye approximation (QHDA) and using the following expressions which relate the sound velocity to the elastic moduli [36,37]. The ambient condition value of θ D was found to be 266 K and 269 K for QHDA and sound velocity method, respectively.…”

Section: Electronic Band Structure Of Bapd 2 Asmentioning

confidence: 99%

Structural, elastic, electronic, thermodynamic, and optical properties of layered BaPd2As2 pnictide superconductor: A first principles investigation

Parvin

Naqib

2019

Journal of Alloys and Compounds

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BaPd 2 As 2 belongs to 122 pnictide group, famous for exhibiting superconductivity at high temperatures and other electronic correlations. Unlike the 122 iron arsenides, BaPd 2 As 2 exhibits superconductivity at low temperature when realized in theThCr 2 Si 2 type structure (I4/mmm). We have performed density functional theory (DFT) based calculations to investigate the structural, elastic, electronic, thermodynamic, and optical properties of BaPd 2 As 2 in this study. The structural, elastic, and the band structure features are compared with the available experimental and theoretical results. Pressure and temperature dependences of various important thermodynamic functions, e.g., bulk modulus, specific heats at constant pressure and volume, coefficient of volume thermal expansion, and Debye temperature are studied in details for the first time. The optical parameters of BaPd 2 As 2 are also studied in details for the first time. The optical properties compliment the electronic band structure characteristics. Optical constants show significant dependence of the state of polarization of the incident electric field. BaPd 2 As 2 exhibits high reflectance in the infrared and near-visible region and strongly absorbs the ultraviolet radiation. The relevance of the electronic energy density of states and the characteristic phonon frequency to superconductivity in BaPd 2 As 2 is also discussed.

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Theoretical investigation of structural, elastic, and electronic properties of ternary boride MoAlB

Cited by 123 publications

References 48 publications

Predicted MAX Phase Sc₂InC: Dynamical Stability, Vibrational and Optical Properties

Predicted MAX Phase Sc₂InC: Dynamical Stability, Vibrational and Optical Properties

Mechanical behavior, enhanced dc resistivity, energy band gap and high temperature magnetic properties of Y-substituted Mg–Zn ferrites

Structural, elastic, electronic, thermodynamic, and optical properties of layered BaPd2As2 pnictide superconductor: A first principles investigation

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Theoretical investigation of structural, elastic, and electronic properties of ternary boride MoAlB

Cited by 123 publications

References 48 publications

Predicted MAX Phase Sc2InC: Dynamical Stability, Vibrational and Optical Properties

Predicted MAX Phase Sc2InC: Dynamical Stability, Vibrational and Optical Properties

Mechanical behavior, enhanced dc resistivity, energy band gap and high temperature magnetic properties of Y-substituted Mg–Zn ferrites

Structural, elastic, electronic, thermodynamic, and optical properties of layered BaPd2As2 pnictide superconductor: A first principles investigation

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Predicted MAX Phase Sc₂InC: Dynamical Stability, Vibrational and Optical Properties

Predicted MAX Phase Sc₂InC: Dynamical Stability, Vibrational and Optical Properties