相关论文: DFT+U+V Study of Magnetic Ordering in Single-Layer…
Originating from relativistic quantum field theory, Dirac fermions have been recently applied to study various peculiar phenomena in condensed matter physics, including the novel quantum Hall effect in graphene, magnetic field driven…
The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…
The non-interacting band structure of spinless fermions in a two-dimensional ($d=2$) $p$-band honeycomb lattice exhibits two quadratic band touching points (QBTPs), which lie at the Fermi levels of filling $\nu=1/4$ and its particle-hole…
In view of the recent experimental reports of unexpected ferromagnetism in HfO$_{2}$ thin films, we carried out first principles investigations looking for magnetic order possibly brought about by the presence of small concentrations of…
We derive and validate a quantitative analytical model of the near-field electrostatic effects in the vicinity (>=3\AA) of two-dimensional (2D) materials. In solving the Poisson equation of a near-planar point charge ansatz for the…
Structure-property relationships have always been guiding principles in discovering new materials. Here we explore the relationships to discover novel two-dimensional (2D) materials with the goal of identifying 2D magnetic semiconductors…
First-principles density functional theory (DFT) calculations of Lu-H-N compounds reveal low-energy configurations of Fm$\overline{3}$m Lu$_{8}$H$_{23-x}$N structures that exhibit novel electronic properties such as flat bands, sharply…
In this work we use first-principles density-functional theory (DFT) calculations combined with the maximally localized Wannier function tight binding Hamiltonian (MLWF-TB) and Bethe-Salpeter equation (BSE) formalism to investigate…
The electronic properties of $\pi$-conjugated two-dimensional (2D) polymers near the Fermi level are determined by structural topology and chemical composition. Thus, tight-binding (TB) calculations of the corresponding fundamental network…
We investigate the evolutions of structural parameters, optical properties, and electronic structures of van der Waals kagome semiconductor Pd3P2S8 with Se doping. When the doping level of Se increases, the bandgaps of Pd3P2(S1-xSex)8…
The appearance of spontaneous charge order in chemical systems is often associated with the emergence of novel, and useful, properties. Here we show through single crystal diffraction that the Eu ions in the mixed valent metal EuPd$_3$S$_4$…
Despite being relevant to better understand the properties of honeycomb-like systems, as graphene-based compounds, the electron-phonon interaction is commonly disregarded in theoretical approaches. That is, the effects of phonon fields on…
Strong electron correlations lie at the origin of transformative phenomena such as colossal magneto-resistance and high-temperature superconductivity. Already near room temperature, doped copper oxide materials display remarkable features…
The prominent role of electron-electron interactions in two-dimensional (2D) materials versus three-dimensional (3D) ones is at the origin of the great variety of fermionic correlated states reported in the literature. In this respect,…
We investigate the magnetic order and related strongly-correlated effects in an one-dimensional Ising-Kondo lattice with transverse field. This model is the anisotropic limit of the conventional isotropic Kondo lattice model, in the sense…
The origin of unusual anisotropic electronic properties in the spin-density wave state of iron pnictides has conventionally been attributed to the breaking of four-fold rotational symmetry associated with the collinear magnetic order. By…
We use density functional theory to explore the possibility of making the semiconducting transition-metal dichalcogenide MoS$_2$ ferromagnetic by introducing holes into the narrow Mo $d$ band that forms the top of the valence band. In the…
We study the role of long-range electron-electron interactions in a system of two-dimensional anisotropic Dirac fermions, which naturally appear in uniaxially strained graphene, graphene in external potentials, some strongly anisotropic…
The layered transition metal dichalcogenide vanadium disulfide (VS$_2$), which nominally has one electron in the $3d$ shell, is potent for strong correlation physics and is possibly another realization of an effective one-band model beyond…
We study the one-band Hubbard model on the honeycomb lattice using a combination of quantum Monte Carlo (QMC) simulations and static as well as dynamical mean-field theory (DMFT). This model is known to show a quantum phase transition…