Related papers: New MAX Phase Compound Mo2TiAlC2: First-principles…
In this work, we have studied the structural, elastic, mechanical, electronic, bonding, acoustic, thermal and optical properties of TaX (X = P, As) in detail via first-principles method using the density functional theory. A comprehensive…
The chemical bonding within the transition-metal carbide materials MAX phase Ti3AlC2 and MXene Ti3C2Tx is investigated by X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) spectroscopies. MAX…
The crystal structure, mechanical properties and electronic structure of ground state BeH$_{2}$ are calculated employing the first-principles methods based on the density functional theory. Our calculated structural parameters at…
Semiconducting monolayer of 2D material are able to concatenate multiple interesting properties into a single component. Here, by combining opto-mechanical and electronic measurements, we demonstrate the presence of a partial 2H-1T phase…
Using the structural data of the La2CuO4 compound both in the low temperature tetragonal phase and in the isotropic phase we have derived an effective t-J model with hoppings t and superexchange interactions J extended up to fourth and…
The structural, electronic, and dielectric (optical) properties of graphene-like 2D MgO monolayer have been explored through first-principles calculations under bi-axial tensile and compressive mechanical strain within a range of -10% to…
Based on density functional theory the noncentrosymmetric superconductor Mo_3Al_2C in its well established {\beta}-Mn type ($P4_{1}32$) crystal structure is investigated. In particular, its thermodynamical and dynamical stabilities are…
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…
We present a comprehensive first principles electronic structure study of the magnetoelastic and magnetostrictive properties in the Co-based Co$_2$XAl (X = V, Ti, Cr, Mn, Fe) full Heusler compounds. In addition to the commonly used total…
The attachment of redox active molecules to transition metal dichalcogenides (TMDs), such as MoS2, constitutes a promising approach for designing electrochemically switchable devices through the control of the material charge/spin transport…
The structural, elastic, and electronic properties of the very recently discovered ternary silicide superconductor, Li2IrSi3, have been calculated using ab-initio technique. We have carried out the plane-wave pseudopotential approach within…
Very recently, as an important step in the development of layered Fe-free pnictide-oxide superconductors, the new phase BaTi2Bi2O was discovered which has the highest TC (about 4.6 K) among all related non-doped systems. In this Letter, we…
The properties of MXenes, a new group of quasi-two-dimensional d-metal carbide or nitride nanomaterials derived by chemical exfoliation from the MAX phases, can be very sensitive to the presence of surface functional groups. Herein, the…
We investigate phase-dependent electronic and excitonic phenomena in monolayer Y2TeO2 MOenes in the 1T and 2H polymorphs using first-principles theory and an effective many-body framework. Phonon spectra and elastic stability criteria…
Chemically and mechanically exfoliated MoS$_2$ single-layer samples have substantially different properties. While mechanically exfoliated single-layers are mono-phase (1H polytype with Mo in trigonal prismatic coordination), the chemically…
We report the structural, mechanical, electronic, optical, thermoelectric properties and spectroscopic limited maximum efficiency (SLME) of oxide double perovskite structure Ba2SbNbO6 and Ba2SbTaO6 compounds. All the investigations were…
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…
A new two-dimensional material { Mg2B4C2, belonging to the family of the conventional superconductor MgB2, is theoretically predicted to exhibit superconductivity with critical temperature Tc estimated in the 47-48 K range (predicted using…
We study the electronic and magnetic properties of T$_2$AlC (T=Ti and Cr) compounds in the density-functional theory using the generalized gradient approximation (GGA) with consideration of strong Coulomb correlations (GGA+$U$) in the…
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…