相关论文: Electronic and Lattice Dynamical Properties of Ti2…
We report first-principles calculations on the normal and superconducting state of CaBe(x)Si(2-x) (x=1), in the framework of density functional theory for superconductors (SCDFT). CaBeSi is isostructural and isoelectronic to MgB2 and this…
The structural, electronic, and elastic properties of three mixed transition metal carbonitrides TiNxC1-x, ZrNxC1-x, and HfNxC1-x (0<x<1) with the rock-salt structure were calculated at ambient and elevated up to 50 GPa hydrostatic…
The most favorable structure of the synthesized TiCoSb half-Heusler alloy is explored theoretically and experimentally, and the best structure for thermoelectric conversion is reported. Rietveld refinement of the X-ray diffraction data…
BaTiO3 (BTO) is one of the most interesting classes of perovskite materials. The present study has been complied to explore some physical properties such as mechanical, vibrational, thermo-physical, and temperature dependent thermodynamic…
The sound velocity is measured in polycrystalline MgB2 synthesized from the elements, and the bulk modulus and the Debye temperature are calculated. The conversion of an elastic wave into electromagnetic radiation is investigated in the…
We present a comprehensive first-principles study of the structural and elastic properties of 2H-MX$_2$ transition metal dichalcogenides (TMDs) (M = W, Mo, Ta, Nb; X = S, Se). Using density functional theory with various van der Waals…
This study utilizes Density Functional Theory (DFT) to investigate the thermodynamic stability, elastic anisotropy, and electronic properties of C14 and C15 Laves phases within the Cr--Hf--Nb system. Both formation enthalpies and…
Heusler compounds form a numerous class of intermetallics, which include two families of compositions ABC and AB2C, usually referred to as half- and full-Heusler compounds, respectively. Given their tunable electronic properties, made…
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…
A combination of experimental measurements and numerical simulations are used to characterize the mechanical and electrochemical response of thin film amorphous Si electrodes during cyclic lithiation. Parameters extracted from the…
We calculate the elastic properties of Janus transition metal dichalcogenide (TMD) nanotubes using first principles Kohn-Sham density functional theory (DFT). Specifically, we perform electronic structure simulations that exploit the cyclic…
MXene and its derivatives have attracted considerable attention for potential application in energy storage like batteries and supercapacitors owing to its ultrathin metallic structures. However, the complexity of the ionic and electronic…
A topological insulator possesses a bulk energy gap splitting the lowest empty band from the highest occupied electronic band. The electronic states at the surface (or edge in two dimensions), on the other hand, of a topological insulator…
Using a symmetry-based atomic scale theory of lattice distortions, we demonstrate that elastic textures, such as twin and antiphase boundaries, can generate intricate electronic inhomogeneities in materials with strong electron-lattice…
Layer-structured materials are often considered to be good candidates for thermoelectric materials, because they tend to exhibit intrinsically low thermal conductivity as a result of atomic interlayer interactions. The electrical properties…
An ab-initio pseudopotential calculation using density functional theory within the local density approximation has been performed to investigate the electronic properties of TlSe which is of chain-like crystal geometry. The energy bands…
In this study, we have used density functional theory (DFT) based first-principles investigation of the physical properties of prospective NbAlB compound for the first time. From the analysis of the cohesive energy and enthalpy of…
A drastic variation (~47%) in thermal conductivity (\k{appa}) for synthesized samples (TiCoSb1+x, x=0.0, 0.01, 0.02, 0.03, 0.04, and 0.06) is observed. The lowest \k{appa} is reported for the TiCoSb1.02 sample. Thermal variation of \k{appa}…
Four ternary semiconductors with the chalcopyrite structure (BeCN2, BeSiN2, MgCN2, and MgSiN2) were studied using the first principles methods. The structural, electronic, optical and elastic properties were calculated. All these materials…
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…