Related papers: Electronic structure of crystalline binary and ter…
The results of electronic structure calculations for a variety of palladium hydrides are presented. The calculations are based on density functional theory and used different local and semilocal approximations. The thermodynamic stability…
Non-trivial electronic states are attracting intense attention in low-dimensional physics. Though chirality has been identified in charge states with a scalar order parameter, its intertwining with charge density waves (CDW), film thickness…
An extensive theoretical study is performed for wide bandgap crystalline oxides and nitrides, namely, SiO_{2}, GeO_{2}, Al_{2}O_{3}, Si_{3}N_{4}, and Ge_{3}N_{4}. Their important polymorphs are considered which are for SiO_{2}:…
In this article, the electronic band structure $\beta-(Al_xGa_{1-x})_2O_3$ alloy system is calculated with $\beta-Ga_2O_3$ as the bulk crystal. The technique of band unfolding is implemented to obtain the effective bandstructure…
In this paper we use ab initio density functional theory (DFT) to calculate the electronic properties of C_50Cl_10. In comparison with the unstable C_50 which has a small t_lu(LUMO) - h_u(HOMO) energy gap and a high total free energy…
The electronic structure of CoO is studied by resonant inelastic soft X-ray scattering spectroscopy using photon energies across the Co 2p absorption edges. The different spectral contributions from the energy-loss structures are identified…
We report on composition controlled MoS$_{2}$ and MoO$_{x}$ (x=2 and 3) compounds electrodeposited on Flourine dopped Tin Oxide (FTO) substrate. It was observed that the relative content has systematic electrical and optical changes for…
The electronic structure, linear and nonlinear optical properties have been calculated for CuInX2 (X=S, Se, Te) chalcopyrite-structure single crystals using the state-of-the-art full potential linear augmented plane wave (FP-LAPW) method.…
We report a density-functional theory study of the structural and electronic properties of Cd2V2O7 under high-pressure conditions. The calculations have been performed by using first-principle calculations with the CRYSTAL program. The…
We report a novel quasi-two dimensional compound of EuTe4 hosting charge density waves (CDW) instability. The compound has a crystallographic structure in a orthorhombic space group Pmmn (No.59) with cell parameters a = 4.6347(2){\AA}, b =…
Kondo systems are usually described by the interaction of strong correlation induced local moment with the highly itinerant conduction electrons. Here, we study the role of electron correlations among conduction electrons in the electronic…
The electronic structure of Pr$_{1-x}$Ca$_x$MnO$_3$ has been investigated using a combination of first-principles calculations, X-ray photoelectron spectroscopy (XPS), X-ray absorption spectroscopy (XAS), electron-energy loss spectroscopy…
The electronic structure of the nanolaminated transition metal carbide Ti2AlC has been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Ti L, C K and Al L emission spectra are compared with calculated spectra…
We describe the ground- and excited-state electronic structure of bulk MnO and NiO, two prototypical correlated electron materials, using coupled cluster theory with single and double excitations (CCSD). As a corollary, this work also…
The origin of the charge density wave in TaTe$_4$ is discussed on the basis of a first-principles DFT analysis of the Fermi surface, electron-hole response function, phonon band structure of the average structure and structural optimization…
We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…
The electronic structure of Y$_{4}$Co$_{3}$ has been studied based on the density functional theory within the local-density approximation. The calculation indicates that Y$_{4}$Co$_{3}$ is very close to ferromagnetic instability. The Fermi…
The electronic orders appearing in condensed matter systems are originating from the precise arrangement of atoms constituting the crystal as well as their nature. This teneous relationship can lead to highly different phases in condensed…
The wurtzite (wz) structure of CdS is analyzed using density functional theory within the generalized gradient approximation (GGA) and Hubbard correction (GGA+U). The total energy convergence evaluation is carried out concerning energy…
The study of topology protected electronic properties is a fascinating topic in present day condensed matter physics research. New topological materials are frequently being proposed and explored through various experimental techniques.…