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The compound UTe2 has recently been shown to realize spin triplet superconductivity from a non-magnetic normal state. This has sparked intense research activity, including theoretical analyses that suggest the superconducting order…
We study the entanglement spectrum (ES) of two-dimensional $C_{n}$-symmetric second-order topological insulators (TIs). We show that some characteristic higher order topological observables, e.g., the filling anomaly and its associated…
Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many…
Twisted multilayer systems, encompassing materials like twisted bilayer graphene (TBG), twisted trilayer graphene, and twisted bilayer transition metal dichalcogenides, have garnered significant attention in condensed matter physics.…
The theory of correlated electron systems is formulated in a form which allows to use as a reference point an ab initio band structure theory (AIBST). The theory is constructed in two steps. As a first step the total Hamiltonian is…
Charge ordering phenomenon in $\theta$-(BEDT-TTF)$_2$X is studied by using 1/4-filled extended Hubbard model on an anisotropic triangular lattice through mean-field approximation. It is found that a metallic charge ordered state with…
As a recently-identified Mott system, PbCrO3 remains largely unexplored, especially for its band structure, leading to many contentious issues on its structural, electronic, and magnetic properties. Here we present a comprehensive study of…
The topological nature of the Mott-Hubbard state in strongly correlated systems is treated. These systems are described in terms of spin-charge separation, i.e. spinon-holon deconfinement in the gauge field. Analogies with the quantum Hall…
The collective behavior of correlated electrons in the VO$_2-$interface layer of LaVO$_3$/SrTiO$_3$ heterostructure is studied within a quarter-filled $t_{2g}$-orbital Hubbard model on a square lattice. We argue that the ground state is…
Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…
We report a ground state with strongly coupled magnetic and charge density wave orders mediated via orbital ordering in the layered compound \tbt. In addition to the commensurate antiferromagnetic (AFM) and charge density wave (CDW) orders,…
We develop a new three-dimensional multiparticle Monte Carlo ({\it 3DmpMC}) approach in order to study the hopping charge transport in disordered organic molecular media. The approach is applied here to study the charge transport across an…
The possibility of ferromagnetic ordering is revisited in the band model. The coherent potential approximation decoupling has been used for the strong on-site Coulomb interaction. The driving forces towards the ferromagnetism are the…
(BEDT-TFF)$_2$I$_3$ charge transfer salts are reported to show superconductivity and pressure induced quasi two-dimensional Dirac cones at the Fermi level. By performing state of the art ab initio calculations in the framework of density…
The possibility of realizing topological insulators by spontaneous formation of electronic superstructure is theoretically investigated in a minimal two-orbital model including both the spin-orbit coupling and electron correlations on a…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
Fermi-surface deformations in strongly correlated metals, in comparison to results from band-structure calculations, are investigated. We show that correlation-induced interband charge transfers in multi-orbital systems may give rise to…
The theoretical need to study the properties of the Fe-based high-T_c superconductors with reliable many-body techniques requires us to determine the minimum number of orbital degrees of freedom that will capture the physics of these…
Several puzzling aspects of interplay of the experimental lattice distortion and the the magnetic properties of four narrow $t_{2g}$-band perovskite oxides (YTiO$_3$, LaTiO$_3$, YVO$_3$, and LaVO$_3$) are clarified using results of…
We present an angle-resolved photoemission spectroscopy study of the electronic structure of SnTe, and compare the experimental results to ab initio band structure calculations as well as a simplified tight-binding model of the p-bands. Our…