Related papers: Application of a new Tight-Binding method for tran…
Transition metal nitrides have been suggested to have both high hardness and good thermal stability with large potential application value, but so far stable superhard transition metal nitrides have not been synthesized. Here, with our…
We present an exact ground state solution of a one-dimensional electronic model for transition-metal oxides in the strong coupling limit. The model contains doubly degenerated orbit for itinerant electrons and the Hund coupling between the…
Long range charge transfer experiments in DNA oligomers and the subsequently measured -- and very diverse -- transport response of DNA wires in solid state experiments exemplifies the need for a thorough theoretical understanding of charge…
We present an analysis of the polymorphic energy ordering and properties of the rock salt and zincblende structures of manganese oxide using fixed node diffusion Monte Carlo (DMC). Manganese oxide is a correlated, antiferromagnetic material…
We have investigated from first-principles an electronic structure and magnetism in MnB4 compound with experimentally observed orthorhombic C12/m1 structure. It is found that Mn tetra-borides (MnB4) is found to have metallic ground state…
A theoretical-computational framework is proposed for predicting the failure behavior of two anisotropic brittle materials, namely, single crystal magnesium and boron carbide. Constitutive equations are derived, in both small and large…
We study the electronic structure of two types of transition metal complexes, the inverted-sandwich-type and open-lantern-type, by the electronic stress tensor. In particular, the bond order b_e measured by the energy density which is…
We present a model of the electronic properties of monolayer transition-metal dichalcogenides based on a tight binding approach which includes the effects of strain and curvature of the crystal lattice. Mechanical deformations of the…
We propose a new method of calculating electronically excited states that combines a density functional theory (DFT) based ground state calculation with a linear response treatment that employs approximations used in the time-dependent…
We propose an approach for exploiting machine learning to approximate electronic fields in crystalline solids subjected to deformation. Strain engineering is emerging as a widely used method for tuning the properties of materials, and this…
Using first-principles calculations, the elastic constants, thermodynamic property and structural phase transition of rhenium diboride under pressure are investigated by means of the pseudopotential plane-waves method, as well as the effect…
We present a self-consistent theory for odd nuclei with exact blocking and particle number and angular momentum projection. The demanding treatment of the pairing correlations in a variation-after-projection approach as well as the explicit…
Successful doping of single-layer transition metal dichalcogenides (TMDs) remains a formidable barrier to their incorporation into a range of technologies. We use density functional theory to study doping of molybdenum and tungsten…
We have studied boron nitride monolayer and bilayer band structures. For bilayers, the ground state energies of the different five stackings are computed using DFT in order to determine the most stable configuration. Also, the interlayer…
The density of states and chemical potential as functions of temperature and filling degree of energy band were calculated. It was shown the peculiarity of concentration and temperature behavior of chemical potential is stipulated by Fermi…
The ground state energy of the 2-D Wigner crystal is determined as a function of the thickness of the electron layer and the crystal structure. The method of evaluating the exchange-correlation energy is tested using known results for the…
Understanding transition metal atoms' intercalation and diffusion behavior in two-dimensional (2D) materials is essential for advancing their potential in spintronics and other emerging technologies. In this study, we used density…
We present a novel ground state that explain the continuous modulated charge diagonal order recently observed in manganese oxides, at hole densities $x$ larger than one half. In this diagonal phase the charge is modulated with a predominant…
We analyze the effect of an external electric field on the electronic structure of molecules which have been recently studied as molecular wires or diodes. We use a self-consistent tight binding technique which provides results in good…
Ground-state properties of a few spin-$1/2$ ultra-cold fermions confined in a one-dimensional trap are studied by the exact diagonalization method. In contrast to previous studies, it is not assumed that the projection of a spin of…