Related papers: Electronic structure, magnetism and high-temperatu…
We report a first-principles density-functional calculation of the electronic structure and properties of the recently discovered superconducting beta-pyrochlore oxide KOs_2O_6. We find that the electronic structure near the Fermi energy…
We use ab initio density functional calculations to determine the interaction of a graphene monolayer with the Si(111) surface. We found that graphene forms strong bonds to the bare substrate and accommodates the 12% lattice mismatch by…
The origin of the charge ordering in organic compounds $\theta$-(BEDT-TTF)$_2 X$ ($X=MM'$(SCN)$_4$, $M=$Tl,Rb,Co, $M'=$Cs,Zn) is studied using an extended Hubbard model. Calculating the charge susceptibility within random phase…
Research on graphene and other two-dimensional (2D) materials, such as silicene, germanene, phosphorene, hexagonal boron nitride (h-BN), graphitic carbon nitride (g-C3N4), graphitic zinc oxide (g-ZnO) and molybdenum disulphide (MoS2), has…
Fe$_3$GaTe$_2$, a recently discovered van der Waals ferromagnet, demonstrates intrinsic ferromagnetism above room temperature, necessitating a comprehensive investigation of the microscopic origins of its high Curie temperature…
We study the low-energy electronic structure of heterostructures formed by one sheet of graphene placed on a monolayer of ${\rm NbSe_2}$. We build a continuous low-energy effective model that takes into account the presence of a twist angle…
Intriguing phenomenon of dimensional crossover is comprehensively studied by experimental and theoretical investigation of electronic structure in quasi-one-dimensional hollandite K$_{2}$Ru$_{8}$O$_{16}$. Valence band photoemission spectra…
Using angle-resolved photoemission spectroscopy (ARPES), we revealed the surface electronic structure and superconducting gap of (Li$_{0.8}$Fe$_{0.2}$)OHFeSe, an intercalated FeSe-derived superconductor without antiferromagnetic phase or…
In this work, we report our results on the geometric and electronic properties of hybrid graphite-like structure made up of silicene and boron nitride (BN) layers. We predict from our calculations that this hybrid bulk system, with…
Nanographite systems, where graphene sheets of the orders of the nanometer size are stacked, show novel magnetic properties, such as, spin-glass like behaviors and the change of ESR line widths in the course of gas adsorptions. We…
Superconductivity in graphite intercalated compounds has been studied for more than 40 years and it is still not fully understood, despite the recent progress and the discovery of relatively high Tc superconductivity in CaC6 and YbC6.…
The complex magnetism and transport properties of tetragonal Ce$_3$Cu$_4$As$_4$O$_2$ were examined through neutron scattering and physical properties measurements on polycrystalline samples. The lamellar structure consists of alternating…
The electronic energy structures and magnetic properties of layered superconductors $R$Ni$_2$B$_2$C, $R$Fe$_4$Al$_8$ and FeSe are systematically studied, by using the density functional theory (DFT). The calculations allowed us to reveal a…
Van der Waals heterostructures have been used to tailor atomic layers into various artificial materials through interactions at heterointerfaces. The interplay between the band gap created by the band folding of the interfacial potential…
The electronic structure and magnetic properties of the graphene/Fe/Ni(111) system were investigated via combination of the density functional theory calculations and electron-spectroscopy methods. This system was prepared via intercalation…
Stacking-dependent magnetism in two-dimensional van der Waals materials offers an effective route for controlling magnetic order without chemical modification. Here, we present a combined first-principles and finite-temperature study of…
Motivated by recent experimental observations of correlated metallic phases and superconductivity in rhombohedral trilayer graphene (RTG), we perform an unbiased study of electronic ordering instabilities in hole-doped RTG. Specifically, we…
Metallic ferromagnets with strongly interacting electrons often exhibit remarkable electronic phases such as ferromagnetic superconductivity, complex spin textures, and nontrivial topology. In this report, we discuss the synthesis of a…
We have examined theoretically the electronic band structure and Fermi surface of tetragonal low-temperature superconductor Bi2Pd. Our main results are that (i) the Pd 4d and Bi 6p states determine the main peculiarities of the…
The electrocaloric (EC) effect is the reversible change in temperature and/or entropy of a material when it is subjected to an adiabatic electric field change. Our tight-binding calculations linked to Fermi statistics, show that the EC…