Related papers: Bond relaxation and electronic properties of T typ…
Heterostructures are ubiquitous in many optoelectronic devices and as photocatalysts. One of the key features of a heterojunction is the proper band alignment between the two materials. Estimation of the correct relative band positions with…
Tight-binding models provide great insight and are a low-cost alternative to \emph{ab initio} methods for calculation of a material's electronic structure. These models are used to calculate optical responses, including nonlinear optical…
The electronic structure of the unconventional superconductor UTe$_2$ was studied by resonant photoelectron spectroscopy (RPES) and angle-resolved photoelectron spectroscopy (ARPES) with soft X-ray synchrotron radiation. The partial…
When semiconducting transition metal dichalcogenides heterostructures are stacked the twist angle and lattice mismatch leads to a periodic moir\'e potential. As the angle between the layers changes, so do the electronic properties. As the…
The large variety of complex electronic structure materials and their alloys, offer highly promising directions for improvements in thermoelectric (TE) power factors (PF). Their electronic structure contains rich features, referred to as…
First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…
Present work provides extensive DFT study of TlReO4 using pseudopotential approach for understanding the structural and vibrational properties and full-potential linearized augmented plane wave method for electronic band structure and…
Two-dimensional (2D) heterostructures reveal novel physicochemical phenomena at different length scales, that are highly desirable for technological applications. We present a comprehensive density functional theory study of van der Waals…
We describe here a theory of a quantum dot in an electrically tunable MoSe$_2$/WSe$_2$ heterostructure. Van der Waals heterostructures allow for tuning their electronic properties beyond their monolayer counterparts. We start by determining…
The properties of the d-wave superconducting state in the two-dimensional system have been studied. It has been assumed, that the pairing mechanism is based on the electron-phonon and the electron-electron-phonon interactions. The obtained…
We present in-depth measurements of the electronic band structure of the transition-metal dichalcogenides (TMDs) MoS2 and WS2 using angle-resolved photoemission spectroscopy, with focus on the energy splittings in their valence bands at the…
This paper contains both recently published and original results concerning the electronic structure, bonding and relevant properties of (Mg-Al)B2. We analyse the electronic structure formation of bulk and surface states, study the nuclear…
In this work, the transport of tunnel field-effect transistor (TFET) based on vertically stacked hereto-structures from 2D transition metal dichalcogenide (TMD) materials is investigated by atomistic quantum transport simulations. WTe2-MoS2…
In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and…
The electronic structure and intrinsic magnetic properties of $\text{Fe}_2\text{AlB}_2$-related compounds and their alloys have been investigated using density functional theory. For $\text{Fe}_2\text{AlB}_2$, the crystallographic $a$ axis…
We have calculated electronic and optical properties of Si/BeSe$_{0.41}$Te$_{0.59}$ heterostructures by a semiempirical $sp^{3}s^{*}$ tight-binding method. Tight-binding parameters and band bowing of BeSe$_{0.41}$Te$_{0.59}$ are considered…
Electronic and lattice properties of MgB{$_2$} under uniaxial and hydrostatic compression are calculated. Lattice properties are optimized automatically by using the first-principles molecular dynamics (FPMD) method. Features of the…
Using ab initio method we have studied the structural, elastic, electronic, optical and thermodynamic properties of AlB2 and TaB2. We have used plane wave pseudopotential with generalised gradient approximation as implemented in CASTEP…
Van der Waals (vdW) heterostructures have attracted intense interest worldwide as they offer several routes to design materials with novel features and wide-ranging applications. Unfortunately, at present, vdW heterostructures are…
Oxide heterostructures are a new class of materials by design, that open the possibility for engineering challenging electronic properties, in particular correlation effects beyond an effective single-particle description. This short review…