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CrI3 is a two-dimensional ferromagnetic van der Waals material with a charge gap of 1.1-1.2 eV. In this study, the electronic structure and magnetism of CrI3 are investigated by using density functional theory and dynamical mean-field theory. Our calculations successfully reproduce a charge gap of 1.1 eV in the paramagnetic state when a Hund coupling JH = 0.7 eV is included with an on-site Hubbard U = 5 eV. In contrast, with a large U value of 8 eV and negligible Hund coupling JH, CrI3 is predicted to be a moderately correlated metal in the paramagnetic state. We conclude that CrI3 is a Mott-Hund insulator due to the half-filled configuration of the Cr 3d t2g orbitals. The Cr 3d eg orbitals are occupied by approximately one electron, which leads to strong valence fluctuations so that the Cr 3d orbitals cannot be described by a single state. Moreover, at finite temperature, the calculated ordered static magnetic moment in the ferromagnetic state is significantly larger in the R3 phase than in the C2/m phase. This observation indicates that the structural phase transition from the C2/m phase to the R3 phase with decreasing temperature is driven by ferromagnetic spin fluctuations., Comment: 17 pages,6 figures

The electronic structure, lattice dynamics, and electron-phonon coupling (EPC) of the newly discovered (Ba,K)SbO$_3$ superconductors are investigated by first-principles calculations. The EPC of (Ba,K)SbO$_3$ is significantly enhanced by considering non-local electronic correlation using the Heyd-Scuseria-Ernzerhof hybrid exchange-correlation functional (HSE06). The EPC strength {\lambda} of Ba$_{0.35}$K$_{0.65}$SbO$_3$ is strongly increased from 0.33 in local-density approximation calculations to 0.59 in HSE06 calculations, resulting in a superconducting transition temperature Tc of about 14.9 K, which is in excellent agreement with experimental value of ~ 15 K. Our findings suggest (Ba,K)SbO$_3$ are extraordinary conventional superconductors, where non-local electronic correlation expands the bandwidth, enhances the EPC, and boosts the Tc. Moreover, we find both {\lambda} and Tc depend crucially on the K-doping level for (Ba,K)SbO$_3$ and (Ba,K)SbO$_3$ compounds. (Ba,K)SbO$_3$ have stronger EPC strength and higher Tc than those of (Ba,K)SbO$_3$ at the same K-doping level., Comment: 29 pages, 10 figures

The electronic structures and topological properties of the orthorhombic and monoclinic phases of the quasi-one-dimensional excitonic insulator Ta2NiSe5 are investigated based on density functional theory. In contrast to a single parity or band inversion across the Fermi level in many topological insulators studied previously, there are multiple parity and band inversions with or without spin-orbit coupling in both phases of Ta2NiSe5, resulting in more complex and topologically nontrivial electronic structures. The Dirac cone type surface states of the low-temperature monoclinic phase are also obtained. In this paper, we demonstrate that Ta2NiSe5 is a promising candidate as a three-dimensional topological excitonic insulator., Comment: 28 pages, 11 figures

A new layered compound LaOTlF2 is designed and investigated using first-principles calculations in this work. The parent compound is an insulator with an indirect band gap of 2.65 eV. Electron-doping of the parent compound makes the material metallic. In the meantime, several lattice vibrational modes couple strongly to the conduction band, leading to a large electron-phonon coupling constant and conventional superconductivity. The highest superconducting transition temperature Tc is predicted to be approximately 8.6 K with {\lambda} about 1.25 in the optimally doped LaO0.95F0.05TlF2, where {\lambda} is calculated using the Wannier interpolation technique., Comment: 7 pages, 7 figures