Related papers: On the reliability of linear band structure method…
The linear muffin-tin-orbital method combined with density functional theory (local approximation) and the semiempirical method of the intermediate neglect of the differential overlap (INDO) based on the Hartree-Fock formalism are used for…
The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…
Recently, monatomic chains on surfaces have been synthesized which show evidence of Luttinger liquid physics. The experimental data point to a dispersion along the chain with four Fermi points. Here we investigate a general low-energy…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…
We report high-resolution Compton profiles (CP's) of Al along the three principal symmetry directions at a photon energy of 59.38 keV, together with corresponding highly accurate theoretical profiles obtained within the local-density…
Many correlated metallic materials are described by Landau Fermi-liquid theory at low energies, but for Hund metals the Fermi-liquid coherence scale $T_{\text{FL}}$ is found to be surprisingly small. In this Letter, we study the simplest…
We review recent experimental measurements of the Fermi surface of the iron-pnictide superconductor LaFePO using quantum oscillation techniques. These studies show that the Fermi surface topology is close to that predicted by first…
We design from first principles a new type of two-dimensional metal-organic frameworks (MOFs) using phenalenyl-based ligands to exhibit a half-filled flat band of the kagome lattice, which is one of the lattice family that shows…
Topological nontrivial nature are the latest phases to be discovered in condensed matter physics with insulating bulk band gaps and topologically protected metallic surface states; they are one of the current hot topics because of their…
Here we show that ordinary band structure codes can be used to understand the mechanisms of coherent spin-injection at interfaces between ferromagnets and semiconductors. This approach allows the screening of different material combinations…
We present the results of the \textit{Fermi}-LAT 10-years-long light curves (LCs) modeling of selected blazars: six flat spectrum radio quasars (FSRQs) and five BL Lacertae (BL Lacs), examined in 7-, 10-, and 14-day binning. The LCs and…
We present an approach that combines the local density approximation (LDA) and the dynamical mean-field theory (DMFT) in the framework of the full-potential linear augmented plane waves (FLAPW) method. Wannier-like functions for the…
The ab initio linear muffin-tin-orbital (LMTO) formalism and the semi-empirical method of the Intermediate Neglect of the Differential Overlap (INDO) based on the Hartree-Fock formalism are combined for the study of the hole polarons (a…
The electronic structure and magnetic ordering in La$_{1-x}$Pr$_x$Co$_2$P$_2$ ($x=$0, 0.25, and 1) phosphides have been studied theoretically using the fully relativistic spin-polarized Dirac linear muffin-tin orbital (LMTO) band-structure…
We have performed an angle-resolved photoemission spectroscopy (ARPES) study of the iron-based superconductor PrFeAsO_{0.7} and examined the Fermi surfaces and band dispersions near the Fermi level. Heavily hole-doped electronic states have…
We report a detailed study of the electronic structure of the MgB$_{2}$ with different lattice constants by using the full-potential linearized augmented plane wave(FPLAPW) method. It is found that the lattice parameters have great effect…
We report an angle-resolved photoemission spectroscopy (ARPES) study on IrTe2 which exhibits an interesting lattice distortion below 270 K and becomes triangular lattice superconductors by suppressing the distortion via chemical…
A new method for calculation of band structure has been proposed based on the Green's function theory and local sampling. Potential energy in the Hamiltonian of Schrodinger's equation is approximated with a series of sampled Dirac delta…
For three-dimensional non-interacting multi-band metals, we show that important information about the shape and the quantum geometry of Fermi surfaces is encoded in the subleading logarithmic term of bipartite charge fluctuations. This…
Motivated by the recent experimental determination of the three-dimensional Fermi surface of overdoped La-based cuprate superconductors [Horio et al., Phys. Rev. Lett. 2018, 121, 077004], we revisit the tight-binding parameterization of…