Related papers: DFT+U+V Study of Magnetic Ordering in Single-Layer…
We study electronic properties of a new planar carbon crystal formed through networking biphenylene molecules. Novel electronic features among carbon materials such as zone-center saddle point and peculiar type-II Dirac fermionic states are…
Recently, the successful synthesis of the pentagonal form of PdTe$_{2}$ monolayer (\emph{p}-PdTe$_{2}$) was reported [Liu~\emph{et al.}, Nature Materials \textbf{23}, 1339 (2024)]. In this work, we present an extensive first-principles…
We report a first-principles study on the geometric, electronic and magnetic properties of V-doped anatase TiO$_{2}$. The DFT+U (Hubbard coefficient) approach predicts semiconductor band structures for Ti$_{1-x}$V$_{x}$O$_{2}$ (x=6.25 and…
We study the dopant-induced inhomogeneity effect on the electronic properties of heavy fermionCeCoIn5using a combined approach of density functional theory (DFT) and dynamical mean-field theory (DMFT). The inhomogeneity of the hybridization…
We report on a combined study of the de Haas-van Alphen effect and angle resolved photoemission spectroscopy on single crystals of the metallic delafossite PdRhO$_2$ rounded off by \textit{ab initio} band structure calculations. A high…
Recent experimental realization of dipolar Fermi gases near or below quantum degeneracy provides opportunity to engineer Hubbard-like models with long range interactions. Motivated by these experiments, we chart out the theoretical phase…
While multiband systems are usually considered for flat-band physics, here we study one-band models that have flat portions in the dispersion to explore correlation effects in the 2D repulsive Hubbard model in an intermediate coupling…
Layered heavy-metal square-lattice compounds have recently emerged as potential Dirac fermion materials due to bonding within those sublattices. We report quantum transport and spectroscopic data on the layered Sb square-lattice material…
Systems of fermions described by the three-dimensional (3D) repulsive Hubbard model on a cubic lattice have recently attracted considerable attention due to their possible experimental realization via cold atoms in an optical lattice.…
The interesting properties of Kagome bands, consisting of Dirac bands and a flat band, have attracted extensive attention. However, the materials with only one Kagome band around the Fermi level cannot possess physical properties of Dirac…
We report on the successful on-surface synthesis of metal-organic covalent coordination networks with a dense Kagome lattice of metallic centers. In the case of Mn centers ab-initio calculations show that the adsorbed monolayer on Ag(111)…
Electron doping is an excellent tuning knob to explore different phases of matter in two-dimensional (2D) materials. For example, tuning the Fermi level at a van Hove singularity in twisted bilayer graphene can enhance electron-electron…
The Fermi surface topology plays an important role in the macroscopic properties of metals. It can be particularly sensitive to electron correlation, which appears to be especially significant for the weak itinerant ferromagnet ZrZn$_{2}$.…
We report quasi-two-dimensional Dirac fermions and quantum magnetoresistance in LaAgBi$_2$. The band structure shows several narrow bands with nearly linear energy dispersion and Dirac-cone-like points at the Fermi level. The quantum…
Magnetism in solids generally originates from the localized $d$- or $f$-orbitals that are hosted by heavy transition-metal elements. Here, we demonstrate a novel mechanism for designing half-metallic $f$-orbital Dirac fermion from…
Elemental Pr metal crystallizes in the double hexagonal close packed (dhcp) structure and is unique among rare-earth elements in featuring a localized partially filled 4f shell without ordered magnetism. Experimental evidence attributes…
We use unrestricted Hartree-Fock, density matrix renormalization group, and variational projected entangled pair state calculations to investigate the ground state phase diagram of the triangular lattice Hubbard model at "half doping"…
Carbon enjoys a vast number of allotropic forms, each possessing unique properties determined by the lattice structures and bonding characters. Here, based on first-principles calculations, we propose a new three-dimensional carbon…
Weak-coupling approaches to the pairing problem in the iron pnictide superconductors have predicted a wide variety of superconducting ground states. We argue here that this is due both to the inadequacy of certain approximations to the…
Density functional theory (DFT) calculations are used to investigate the electronic and magnetic structures of a two-dimensional (2D) monolayer Li$_{2}$N. It is shown that bulk Li$_{3}$N is a non-magnetic semiconductor. The…