相关论文: Quasiparticles in Iron Silicides: GW versus LDA

We determine the effect of quasiparticle interference on the spatial variations of the local density of states (LDOS) in graphite in the neighborhood of an isolated impurity. A number of characteristic behaviors of interference are…

We performed first-principles density functional theory (DFT) and GW calculations to investigate electronic structures of bulk and few-layer PdSe2. We obtained the quasiparticle band structure of bulk PdSe2, and the obtained energy gap…

We investigate the low temperature (T $<$ 2 K) electronic structure of the heavy fermion superconductor CeCoIn5 (T$_c$ = 2.3 K) by angle-resolved photoemission spectroscopy (ARPES). The hybridization between conduction electrons and…

Quasiparticle spectra of potentially half-metallic Co2MnSi and Co2FeSi Heusler compounds have been calculated within the one-shot GW approximation in an all-electron framework without adjustable parameters. For Co2FeSi the many-body…

The quasiparticle band structures of 3d transition metals, ferromagnetic Fe, Ni and paramagnetic Cu, are calculated by the GW approximation. The width of occupied 3d valence band, which is overestimated in the LSDA, is in good agreement…

We present a first-principles investigation of structural, electronic and optical properties of bulk crystalline Ag3N, AgN and AgN2 based on density functional theory (DFT) and many-body perturbation theory. The equation of state (EOS),…

We report the first comprehensive study of the high temperature form ($\alpha$-phase) of iron disilicide. Measurements of the magnetic susceptibility, magnetization, heat capacity and resistivity were performed on well characterized single…

We obtain the quasiparticle band structure of ABA and ABC-stacked graphene trilayers through ab initio density functional theory (DFT) and many-body quasiparticle calculations within the GW approximation. To interpret our results, we fit…

Dirac semimetals (DSMs) are three dimensional analogue to graphene with symmety enforced bulk Dirac nodes. Among various DSMs, ZrSiS has been attracting more interests recently, due to its three dimensional Dirac nodal line protected by the…

We use high resolution angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT) to investigate the electronic structure of trigonal phase ${\rm PtBi_2}$ (t-${\rm PtBi_2}$), a proposed Weyl semimetal that is…

Computing the $GW$ quasiparticle bandstructure and Bethe-Salpeter Equation (BSE) absorption spectra for materials with spin-orbit coupling has commonly been done by treating $GW$ corrections and spin-orbit coupling as separate perturbations…

We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B, 76 165106 (2007)] for the electronic structure with the solution of the ladder approximation to the…

We use angle-resolved photo-emission spectroscopy (ARPES) to explore the electronic structure of single crystals of FeSe over a wide range of binding energies and study the effects of strong electron-electron correlations. We provide…

Discrepancies in the low-energy quasiparticle dispersion extracted from angle resolved photoemission, scanning tunneling spectroscopy and quantum oscillation data are common and have long haunted the field of quantum matter physics. Here,…

In this set of three papers, we present the results of a combined study by density-functional (LDA) band theory (NMTO) and angle-resolved photoemission spectroscopy (ARPES) of lithium purple bronze, 2(Li$_{1x}$Mo$_{6}$O$_{17}$). This…

We study with ARPES the renormalization and quasiparticle lifetimes of the $d_{xy}$ and $d_{xz}$/$d_{yz}$ orbitals in two iron pnictides, LiFeAs and Ba(Fe$_{0.92}$Co$_{0.08}$)$_2$As$_2$ (Co8). We find that both quantities depend on orbital…

We report the first quasiparticle calculations of the newly observed wurtzite polymorph of InAs and GaAs. The calculations are performed in the GW approximation using plane waves and pseudopotentials. For comparison we also report the study…

Electronic spectra of typical single FeSe layer superconductors obtained from ARPES data reveal several puzzles: what is the origin of shallow and the so called "replica" bands near M-point and why the hole-like Fermi surfaces near…

We have analyzed the quasiparticle dispersion and ARPES-spectral density for Sr2CuO2Cl2 and Ca2CuO2Cl2 antiferromagnetic insulators along basic symmetric directions of the Brillouin zone (BZ) in a framework of an extended tight binding…

We predict that CeBi in the ferromagnetic state is a Weyl semimetal. Our calculations within density functional theory show the existence of two pairs of Weyl nodes on the momentum path $(0, 0, k_z)$ at $15$ meV} above and $100$ meV below…