相关论文: Electronic Structure and Origin of Ferromagnetism …

We use a first-principles rational-design approach to identify a previously-unrecognized class of ferroelectric materials in the $P63mc$ LiGaGe structure type. We calculate structural parameters, polarization and ferroelectric well depths…

Samarium hexaboride is a candidate for the topological Kondo insulator state, in which Kondo coherence is predicted to give rise to an insulating gap spanned by topological surface states. Here we investigate the surface and bulk electronic…

Spin-polarized band calculations for supercells of SrB$_{6}$, where a La-, In- or Al- impurity or a vacancy is replacing one Sr, are performed within the local spin density approximation. Moderately large cells with 8 formula units (56…

A brief survey of experimental and theoretical studies of half-metallic ferromagnets (HMFs) and spin gapless semiconductors is given, the possible candidates being the X$_2$YZ (X = Mn, Fe, Co; Y = Ti, V, Cr, Mn, Fe, Co, Ni; Z = Al, Si, Ga,…

We have studied electronic and magnetic structures of K$_{0.8+x}$Fe$_{1.6}$Se$_2$ by performing the first-principles electronic structure calculations. The ground state of the Fe-vacancies ordered K$_{0.8}$Fe$_{1.6}$Se$_2$ is found to be a…

We study the crystalline and electronic properties of the $\textrm{Fe}_{1-x}\textrm{Co}_x\textrm{Se}$ system ($x=0$, 0.25, 0.5, 0.75, and 1.0) using X-ray diffraction, X-ray spectroscopy and density functional theory. We show that the…

The electronic structure of the zincblende $\beta$-HgS is not well understood. Previous first-principles calculations using fully-relativistic density functional theory and many-body perturbation theory in the fully-relativistic $GW$…

Local density calculations of the electronic structure of FeSi, FeSi_{1-x}Al_x and Fe_{1-x}Ir_xSi systems in the B20 structure are presented. Pure FeSi has a semi-conducting gap of 6 mRy at 0 K. Effects of temperature (T) in terms of…

The electronic and magnetic properties of the hexanuclear ferric wheel [LiFe6(OCH3)12-(dbm)6]PF6 have been studied with all-electron Hartree-Fock and full-potential density functional calculations. The best agreement for the magnetic…

Electronic structure and magnetic properties for iron-selenide KFe$_2$Se$_2$ are studied by first-principles calculations. The ground state is stripe-like antiferromagnetic with calculated 2.26 $\mu_B$ magnetic moment on Fe atoms; and the…

The intermediate-valence compound SmB6 is a well-known Kondo insulator, in which hybridization of itinerant 5d electrons with localized 4f electrons leads to a transition from metallic to insulating behavior at low temperatures. Recent…

Recently it has been discovered that weak ferromagnetism of a dilute 3D electron gas develops on the energy scale of the Fermi temperature in some of the hexaborides; that is, the Curie temperature approximately equals the Fermi…

We report the synthesis of Lu$_{0.75}$Fe$_6$Sn$_6$ single crystals with a Fe-kagome lattice using a self-flux method. The crystal structure, magnetic, thermodynamic and electrical transport properties were investigated. Structure refinement…

Obtaining the electronic structure of the newly discovered iron-based superconductors is the key to understanding the mechanism of their high-temperature superconductivity. We used angle-resolved photoemission spectroscopy (ARPES) to make…

Electronic correlations are crucial to the low energy physics of metallic systems with localized $d$ and $f$ states; however, their effect on band insulators and semiconductors is typically negligible. Here, we measure the electronic…

The recent report of superconductivity in the Cu-doped PbPO compound stimulates the extensive researches on its physical properties. Herein, the detailed atomic and electronic structures of this compound are investigated, which are the…

We present high-resolution angle-resolved photoemission spectroscopy studies of trivalent CeB6 and divalent BaB6 rare-earth hexaborides. We find that the Fermi surface electronic structure of CeB6 consists of large oval-shape pockets around…

Quantum Monte Carlo (QMC) is an advanced simulation methodology for studies of manybody quantum systems. In this review, we focus on the electronic structure QMC, i.e., methods relevant for systems described by the electron-ion…

The dilute magnetic semiconductors have promise in spin-based electronics applications due to their potential for ferromagnetic order at room temperature, and various unique switching and spin-dependent conductivity properties. However, the…

Spin-based electronics or spintronics is an emerging field, in which we try to utilize spin degrees of freedom as well as charge transport in materials and devices. While metal-based spin-devices, such as magnetic-field sensors and…