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The electronic and magnetic properties of NdNiO$_3$ (NNO) thin films are very sensitive to epitaxial strain and to the proximity to ferromagnetic oxides. In this work, we investigate the structural, electronic, and magnetic properties of…
We used the binding energy-bond-charge model to study the atomic bonding and electrical properties of the two-dimensional graphene/BN van der Waals heterostructure. We manipulated its atomic bonding and electrical properties by…
We predict and examine various topological states on a two-dimensional (2D) triangular kagome lattice (TKL) using the tight-binding (TB) models and theory of topological quantum chemistry (TQC). Firstly, on the basis of TQC, we diagnose…
Heterointerfaces of cubic boron nitride (cBN) with diamond have garnered significant interest due to their ultra-wide bandgaps and small lattice mismatch ($\sim1.5$\%), offering promising advancements in high-power and high-frequency…
This article is a pedagogical introduction to density-functional tight-binding (DFTB) method. We derive it from the density-functional theory, give the details behind the tight-binding formalism, and give practical recipes for…
Using LDA+GTB (local density approximation+generalized tight-binding) hybrid scheme we investigate the band structure of the electron-doped high-$T_c$ material Sm$_{2-x}$Ce$_{x}$CuO$_4$. Parameters of the minimal tight-binding model for…
The self-consistent charge density functional tight-binding (DFTB) theory is a useful tool for realizing the electronic structures of large molecular complex systems. In this study, we analyze the electronic structure of C61, formed by…
The nanostructure of two novel sulfur containing dimer materials has been investigated experimentally by hard and by resonant tender X-ray scattering techniques. On cooling the dimers through the nematic to twist-bend nematic (N-NTB) phase…
A twist between two systems offers the possibility to drastically change the underlying physical properties. To that end, we study the bandstructure of twisted moir\'e potentials in detail. At sets of commensurate twisting angles, the low…
A systematic theoretical study of two PbTe-based ternary alloys, Pb1-xCdxTe and Pb1-xMnxTe, is reported. First, using ab initio methods we study the stability of the crystal structure of CdTe - PbTe solid solutions, to predict the…
We investigate the electronic and optical properties of lateral heterostructures made of alternated armchair ribbons of graphene and hexagonal boron nitride. It is known that the gapwidth of these heterostructures can be classified into…
From configuration interaction (CI) ab initio calculations, we derive an effective two-orbital extended Hubbard model based on the gerade (g) and ungerade (u) molecular orbitals (MOs) of the charge-transfer molecular conductor (TTM-TTP)I_3…
We report a single crystal neutron and x-ray diffraction study of the hybrid improper multiferroic Ca3Mn1.9Ti0.1O7 (CMTO), a prototypical system where the electric polarization arises from the condensation of two lattice distortion…
This paper advocates for an innovative approach designed for estimating optoelectronic properties of quantum structures utilizing Tight-Binding (TB) theory. Predicated on the comparative analysis between estimated and actual properties, the…
Kagome metals offer a unique platform for investigating robust electron-correlation effects because of their lattice geometry, flat bands and multi-orbital nature. In the cases with active flat bands, recent theoretical studies have pointed…
Because of its novel physical properties, two-dimensional materials have attracted great attention. From first-principle calculations and vibration frequenceis analysis, we predict a new family of two-dimensional materials based on the idea…
We report on the occurrence of knotted metallic band structures as stable topological phases in non-Hermitian (NH) systems. These knotted NH metals are characterized by open Fermi surfaces, known in mathematics as Seifert surfaces, that are…
Carbon nanotubes (CNT) have been recently proposed as stabilizers against grain growth that can happen even at low temperature inputs in nano-crystalline and ultrafine-grained materials obtained by severe plastic deformation. In this study,…
In this work, sintered polycrystalline cubic boron nitride (cBN) compacts, with titanium carbonitride (TiC0.7N0.3) and titanium nitride (TiN), respectively, as binders, were prepared at temperature of 1450{\deg}C and pressure of 5.5 GPa…
Recently, individual single-walled carbon nanotubes (SWNTs) functionalized with azo-benzene chromophores were shown to form a new class of hybrid nanomaterials for optoelectronics applications. Here we use a number of experimental…