Md. Mukter Hossain

Bio: Md. Mukter Hossain is an academic researcher from Chittagong University of Engineering & Technology. The author has contributed to research in topics: Debye model & Density functional theory. The author has an hindex of 14, co-authored 46 publications receiving 593 citations. Previous affiliations of Md. Mukter Hossain include University of Yamanashi & University of Chittagong.

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

Abstract: 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’s 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 characteristics of M atomic species. Major optical properties, e.g., dielectric functions, refractive index, photoconductivity, absorption coefficient, loss function and reflectivity are calculated and discussed in detail in this study.

Projection of plane-wave calculations into atomic orbitals

Abstract: The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and the ones based on atomic orbitals. Given a candidate atomic basis, ({\it i}) its quality is evaluated by its projection into the plane-wave eigenfunctions, ({\it ii}) it is optimized by maximizing that projection, ({\it iii}) the associated tight-binding Hamiltonian and energy bands are obtained, and ({\it iv}) population analysis is performed in a natural way. The proposed method replaces the traditional trial-and-error procedures of finding appropriate atomic bases and the fitting of bands to obtain tight-binding Hamiltonians. Test calculations of some zincblende semiconductors are presented.