相关论文: Electronic Structure Studies of CeAgSb2
The band structure of the novel low-temperature thermoelectric material, \CBT, is calculated and analyzed using the semi-classic transport equations. It is shown that to obtain a quantitative agreement with measured transport properties a…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
We report on results from high-energy spectroscopic measurements on CeFe2, a system of particular interest due to its anomalous ferromagnetism with an unusually low Curie temperature and small magnetization compared to the other rare…
We explore the electronic structure of paramagnetic CrSBr by comparative first principles calculations and angle-resolved photoemission spectroscopy. We theoretically approximate the paramagnetic phase using a supercell hosting spin…
First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…
The band structure of the cubic spinel compound LiV_2O_4, which has been reported recently to show heavy Fermion behavior, has been calculated within the local-density approximation using a full-potential version of the linear…
We report ab initio calculations of the electronic band structure and the phonon dispersion relations of the zincblende-type mercury chalcogenides (beta-HgS, HgSe, and HgTe). The latter have been used to evaluate the temperature dependence…
We study an electronic structure of CeRhSb$_{1-x}$Sn$_x$ system, which displays quantum critical transition from a Kondo insulator to a non-Fermi liquid at $x=0.13$. We provide ultraviolet photoelectron spectra of valence band obtained at…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
Recently, osmium diboride (OsB2) has attracted considerable attention as an incompressible and hard material. We investigate the structural property, elastic constants, and electronic structure of orthorhombic OsB2 by the first-principles…
The electronic structure of Ce2 is studied in a valence bond model with two 4f electrons localized at two cerium sites. It is shown that the low-lying energy spectrum of the simplest cerium chemical bond is determined by peculiarities of…
We report the electronic structure of monoclinic CuO as obtained from first principles calculations utilizing density functional theory plus effective Coulomb interaction (DFT + U) method. In contrast to standard DFT calculations taking…
In this communication, we report a theoretical attempt to understand the involvement of electronic structure in determination of optical and thermal properties of C$_{17}$Ge germagraphene, a buckled two dimensional material. The structure…
The quasiparticle band structures of four polytypes 3C, 6H, 4H, and 2H of GaP, GaAs, GaSb, InP, InAs, and InSb are computed with high accuracy including spin-orbit interaction applying a recently developed approximate calculation scheme,…
Recently, there has been a growing interest in altermagnetism, a novel form of magnetism, characterized by unique spin-splitting even in the absence of both net magnetic moments and spin-orbit coupling. Despite numerous theoretical…
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…
Based on experimental crystallographic data, electronic structure of UGe$_2$ have been calculated and compared with our results of X-ray photoelectron spectroscopy (XPS) measurements. We employed two different advanced full potential (FP)…
We studied the electronic band structure of the low-index fcc Ag surfaces (001), (110) and (111), by using the empirical tight-binding method in addition with the surface Green function matching method. We report the energy values for…
We investigate the electronic structure of the metallic NiS$_{1-x}$Se$_x$ system using various electron spectroscopic techniques. The band structure results do not describe the details of the spectral features in the experimental spectrum,…