Related papers: Effective tight-binding model for the iron vacancy…
We examine superconductivity in the mesoscopically mixed antiferromagnetic(AF) and superconducting (SC) phases of ternary iron selenides K$_{y}$Fe$_{2-x}$Se$_{2}$. It is shown that the interlayer hopping and AF order are key factors to…
We report on microscopic tight-binding modeling of surface states in Bi$_2$Se$_3$ three-dimensional topological insulator, based on a sp$^3$ Slater-Koster Hamiltonian, with parameters calculated from density functional theory. The effect of…
Recent observations of selective emergence (suppression) of superconductivity in the uncollapsed (collapsed) tetragonal phase of LaFe$_2$As$_2$ has rekindled interest in understanding what features of the band structure control the…
The influence of a partial substitution with S, Te, Co, Ni and Cu atoms on the electronic structure of the FeSe superconductor has been investigated within the density functional theory. The results of the supercell calculations reveal…
The heavy-fermion system $\mathrm{UTe_2}$ is a candidate for spin-triplet superconductivity, which is of considerable interest to quantum engineering. Among the outstanding issues is the nature of the pairing state. A recent surprising…
The crystal structure of the iron oxide gamma-Fe2O3 is usually reported in either the cubic system (space group P4332) with partial Fe vacancy disorder or in the tetragonal system (space group P41212) with full site ordering and c/a\approx…
The bad metal behavior in the normal state of the iron-based superconductors suggests an intimate connection between the superconductivity and a proximity to a Mott transition. At the same time, there is strong evidence for the…
The electronic nematic state without magnetization emerges in various strongly correlated metals such as Fe-based and cuprate superconductors. To understand this universal phenomenon, we focus on the nematic state in Ti-oxypnictide…
We propose that a spin-dependent second-order topological insulator can be realized in monolayer FeSe/GdClO heterostructure, in which substrate GdClO helps to stabilize and enhance the antiferromagnetic order in FeSe. The second-order…
Resolving the interplay between magnetic interactions and structural properties in strongly correlated materials through a quantitatively accurate approach has been a major challenge in condensed matter physics. Here we apply highly…
The electronic structure of recently discovered $\beta$-Fe$_4$Se$_5$ with $\sqrt{5} \times \sqrt{5}$ ordered Fe vacancies is calculated using first-principles density functional theory. We find that the ground state is an antiferromagnetic…
Recent experimental reports of correlated physics in twisted homobilayer WSe$_2$ have spurred interest in the interplay of electronic interactions and topology in this system. Here, we explore its phase diagram using the Hartree-Fock…
The emergence of nematic electronic states accompanied by a structural phase transition is a recurring theme in many correlated electron materials, including the high-temperature copper oxide- and iron-based superconductors. We provide…
The repulsive Hubbard Hamiltonian is one of the foundational models describing strongly correlated electrons and is believed to capture essential aspects of high temperature superconductivity. Ultracold fermions in optical lattices allow…
The cooperation of electronic correlation and spin-orbit coupling can stabilize magnetic topological insulators which host novel quantum phenomena such as the quantum anomalous Hall state also known as Chern insulator (CI). Here, we…
We present a robust tight-binding description, based on the Slater-Koster formalism, of the band structure of H$_3$S in the {\em Im}$\bar{3}${\em m} structure, stable in the range of pressure $P = 180-220$ GPa. We show that the interatomic…
Tight-binding Hamiltonians with single and multiple orbitals exhibit an intriguing array of magnetic phase transitions. In most cases the spin ordered phases are insulating, while the disordered phases may be either metallic or insulating.…
We present a calculation of a 'modulated' superconducting state in iron-selenide superconductors. The zero-momentum $d-$wave pairing breaks the translational symmetry of the conventional BaFe$_2$Se$_2$-like crystal of $I4/mmm$ space group.…
We study a two-orbital spin model to describe (pi,0) stripe antiferromagnetism in the iron pnictides. The "double-spin" model has an on-site Hunds's coupling and inter-site interactions extending to second neighbors (inter- and…
Electron correlations play a central role in iron-based superconductors. In these systems, multiple Fe $3d$-orbitals are active in the low-energy physics, and they are not all degenerate. For these reasons, the role of orbital-selective…