Related papers: Electronic Structures of MgB{$_2$} under Uniaxial …
We analyze the energy band structure of a two-dimensional electron gas in a periodic magnetic field of a longitudinal antiferromagnet by considering a simple exactly solvable model. Two types of states appear: with a finite and…
Herein, we demonstrate that first-principles calculations can be used for mapping electronic properties of two-dimensional (2d) materials with respect to non-uniform strain. By investigating four representative single-layer 2d compounds…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
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…
Density functional theory has been applied to investigate the electronic structure and lattice stability of molybdenene monolayer in both its hexagonal and triclinic phases, within ultrasoft pseudopotential approach. In agreement with…
Using the local spin-density approximation (LSDA) and the (non self-consistent) GW approach, the (quasi-particle) band structure is calculated for MnTe in zinc-blende geometry. Different parameters characterizing the electronic structure…
The superconducting state of Mg$^{10}$B$_{2}$ is investigated by specific heat measurements in detail. The specific heat in the normal state is analyzed using a recently developed computer code. This allows for an extraction of the…
The local composition Mg:B of MgB2 powder was systematically changed through annealing. Correlations were observed between the Mg loss and the lattice parameters a/c and the microstrain of MgB2. Direct wavelength-dispersive-spectrum and XRD…
Tetragonal Mo5PB2 compound, a recently discovered superconductor, belongs to technologically important class of materials. It is quite surprising to note that a large number of physical properties of Mo5PB2, including elastic properties and…
Materials science and the study of the electronic properties of solids are a major field of interest in both physics and engineering. The starting point for all such calculations is single-electron, or non-interacting, band structure…
In this research, we examine the electronic, magnetic, and lattice properties of the Fe$_4$(P$_2$O$_7$)$_3$ compound using the first principles calculations based on the density functional theory. The crystal lattice has a monoclinic…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
The objective of this study is to evaluate the mechanical properties and energy absorption characteristics of the gyroid, dual-lattice and spinodoid structures, as biomimetic lattices, through finite element analysis and experimental…
Mechanical and elastic properties of materials are among the most fundamental quantities for many engineering and industrial applications. Here, we present a formulation that is efficient and accurate for calculating the elastic and bending…
While recent experiments have found that at optimum doping for the highest critical temperature in HgBa$_2$CuO$_{4+y}$ (Hg1201) the oxygen interstitials (O-i) are not homogeneously distributed but form one-dimensional atomic wires, there…
We discuss the important aspects of synthesis and crystal growth of MgB2 under high pressure (P) and temperature (T) in Mg-B-N system, including the optimisation of P-T conditions for reproducible crystal growth, the role of liquid phases…
We performed all-electron ab initio self-consistent field Hartree-Fock linear combination of atomic orbital, in which electronic correlation using density functional were included to perform electronic calculations in MgB2 new…
We prepared MgB$_{2-x}$Be$_{x}$ ($x=0$, 0.2, 0.3, 0.4, and 0.6) samples where B is substituted with Be. MgB$_{2}$ structure is maintained up to $x=0.6$. In-plane and inter-plane lattice constants were found to decrease and increase,…
Using the density functional theory (DFT) based first-principles investigation, the structural, mechanical, hardness, elastic anisotropy, optoelectronic, and thermal properties of cubic KB2H8 have been studied within the uniform pressure…
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…