Related papers: Application of a new Tight-Binding method for tran…

We propose that a specific spatial configuration of lattice sites that energetically favor {\it 3+} or {\it 4+} Mn ions in moderately doped manganites constitutes approximately a spatially random two-energy-level system. Such an effect…

The lack of inversion symmetry in semiconducting transition metal dichalcogenide monolayers (TMDMs) enables a considerable molecular-level intrinsic piezoelectricity, which opens prospects for atomically-thin piezotronics and…

Using {\it ab initio} total energy density-functional theory calculations, we investigate the electronic, structural and magnetic properties of Manganese doped Germanium nanowires. The nanowires have been constructed along the [110]…

We explore the direct to indirect band gap transitions in MX$_2$ (M= Mo/W, X= S/Se) transition metal dichalcogenides heterobilayers for different system compositions, strains, and twist angles based on first principles density functional…

This review work addresses the recent advances in solving more comprehensive Hamiltonians. The generalized tight-binding model is developed to investigate the feature-rich quantization phenomena in emergent 2D materials. The mutli-orbital…

We employed the recently developed density functional tight binding (DFTB) method's Hamiltonian, GFN1-xTB, for modeling the mixed termination in Ti$_{{\rm2}}$C MXene, namely three types of termination by combining -O and -OH, -O and -F, as…

We investigate the magnetic properties of archetypal transition-metal oxides MnO, FeO, CoO and NiO under very high pressure by x-ray emission spectroscopy at the K\beta line. We observe a strong modification of the magnetism in the megabar…

We investigate the behavior of ultrasharp metamagnetic transitions in La(5/8-y)Nd(y)Ca(3/8)MnO(3) manganites. These compounds change from a low temperature ferromagnetic metallic state at low Nd doping to a charge-ordered antiferromagnetic…

Manganese monophosphide (MnP) shows complicated magnetic states varying with both temperature and pressure. We calculate the magnetic and electronic structures of MnP at different pressures using first-principles methods and obtain spiral…

We combine density-functional tight-binding (DFTB) with deep tensor neural networks (DTNN) to maximize the strengths of both approaches in predicting structural, energetic, and vibrational molecular properties. The DTNN is used to learn a…

A novel medium Mn steel of composition Fe-12Mn-4.8Al-2Si-0.32C-0.3V was manufactured with 1.09 GPa yield strength, 1.26 GPa tensile strength and 54% elongation. The thermomechanical process route was designed to be industrially translatable…

We propose a scheme to achieve breathing kagome moir\'e superlattices using three twisted layers of transition metal dichalcogenides. In this scheme, the top and bottom layers are twisted relative to the middle layer by small angles…

A new minimal model is constructed for the doped manganese oxides which exhibit colossal magnetoresistance (CMR), involving broad spin-majority conduction band as well as nearly localised spin-minority electron states. A simple mean field…

We present a novel pairing mechanism for electrons, mediated by magnons. These paired bound states are termed ``magnetic doublons''. Applying numerically exact techniques (full diagonalization and the density-matrix renormalization group,…

The relative energetic stability of the structural phases of common antiferromagnetic transition-metal oxides (MnO, FeO, CoO, and NiO) within the semilocal and hybrid density functionals are fraught with difficulties. In particular, MnO is…

Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many…

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 report on the electronic structure, density of states and transmission properties of the periodic one-dimensional Tight-Binding (TB) lattice with a single orbital per site and nearest-neighbor interactions, with a generic unit cell of…

We study magnetic materials whose low energy physics can be effectively described by a Dicke model, which we term Dicke materials. We show how a Dicke model emerges in such materials due to a coexistence of fast-dispersing and…

Ground state diffusion Monte Carlo is used to investigate the binding energies and carrier probability distributions of excitons, trions, and biexcitons in a variety of two-dimensional transition metal dichalcogenide materials. We compare…