Related papers: Electronic Structure and Spectra of CuO

The electronic energy structures and magnetic properties of layered superconductors $R$Ni$_2$B$_2$C, $R$Fe$_4$Al$_8$ and FeSe are systematically studied, by using the density functional theory (DFT). The calculations allowed us to reveal a…

We present calculations for the temperature-dependent electronic structure of the ferromagnetic semiconductor EuS. A combination of a many-body evaluation of a multiband Kondo-lattice model and a first-principles T=0--bandstructure…

Here we present a study of the entanglement in the electronic structure of the late transition metal monoxides - MnO, FeO, CoO, and NiO - obtained by means of density-functional theory in the local density approximation combined with…

The magnetic structure of antiferromagnetically ordered phases of quasi-one-dimensional organic conductors is studied theoretically at absolute zero based on the mean field approximation to the quarter-filled band with on-site and…

We present a theoretical model of the electronic structure of delta-Pu that is consistent with many of the electronic structure related properties of this complex metal. In particular we show that the theory is capable of reproducing the…

In comparison to simpler data such as chemical formulas and lattice structures, electronic band structure data provide a more fundamental and intuitive insight into superconducting phenomena. In this work, we generate superconductor's…

Double perovskite Bi$_2$FeCrO$_6$, related with BiFeO$_3$, is very interesting because strong ferroelectricity and high magnetic Curie temperature beyond room temperature are observed in it. However, existing density-functional-theory (DFT)…

Based on First-principles calculation, we have investigated electronic structure of a ZrCuSiAs structured superconductor LaNiPO. The density of states, band structures and Fermi surfaces have been given in detail. Our results indicate that…

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…

Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics. In this work, we employ the DFT+U formalism to address the effects of local correlations due to…

We propose a straightforward and efficient procedure to perform dynamical mean-field (DMFT) calculations on the top of the static mean-field LDA+U approximation. Starting from self-consistent LDA+U ground state we included multiplet…

We report calculations of the electronic structure of FeO in the LDA and LDA+U approximation with and without rhombohedral distortion. In both cases LDA renders an antiferromagnetic metal, and LDA+U opens a Hubbard gap. However, the…

We survey the use of spectroscopic imaging STM to probe the electronic structure of underdoped cuprates. Two distinct classes of electronic states are observed in both the d-wave superconducting (dSC) and the pseudogap (PG) phases. The…

In this paper, electrical and electronic properties of strained mono-layer InTe for two structures, $\alpha$, and $\beta$ phases, is investigated. The band structure is obtained using density functional theory (DFT). The minimum energy and…

The band structures and optical properties of monoclinic HfO2 are investigated by the local density approximation (LDA)+U approach. With the on-site Coulomb interaction being introduced to 5d orbitals of Hf atom and 2p orbitals of O atom,…

This review is devoted to generalization of dynamical mean-field theory (DMFT) for strongly correlated electronic systems towards the account of different types of additional interactions, necessary for correct physical description of many…

PdCrO$_2$ is material which has attracted interest due to the coexistence of metallic conductivity associated with itinerant Pd 4d electrons and antiferromagnetic order arising from localized Cr spins. A central issue is determining to what…

We describe procedures to obtain the electronic structure of disordered systems using either tight binding like models or quite directly from ab inito density functional band structure calculations. The band structure is calculated using…

We present a computational approach for electronically correlated metallic surfaces and interfaces, which combines Density Functional and Dynamical Mean Field Theory using a multi-orbital perturbative solver for the many-body problem. Our…

Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…