相关论文: Essential electronic properties on stage-1 Li/Li+-…
The magnetic properties, electronic band structure and Fermi surfaces of the hexagonal Cr2GeC system have been studied by means of both generalized gradient approximation (GGA) and the +U corrected method (GGA+U). The effective U value has…
Recent transport measurements on thin graphite films grown on SiC show large coherence lengths and anomalous integer quantum Hall effects expected for isolated graphene sheets. This is the case eventhough the layer-substrate epitaxy of…
Graphene, renowned for its exceptional electronic and optical properties as a robust 2D material, traditionally lacks electronic correlation effects. Proximity coupling offers a promising method to endow quantum materials with novel…
The electronic structure of graphene on Cu(111) and Cu(100) single crystals is investigated using low energy electron microscopy, low energy electron diffraction and angle resolved photoemission spectroscopy. On both substrates the graphene…
We estimate the strength of interaction-enhanced coherence between two graphene or topological insulator surface-state layers by solving imaginary-axis gap equations in the random phase approximation. Using a self-consistent treatment of…
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…
We demonstrate in this paper that the recently discovered infinite-layer (IL) nickelates have much in common with a class of materials known as electrides. Oxide based electrides are compounds in which topotactic removal of loosely bound…
The aim of this habilitation thesis is to present recent results, obtained during the period 2012-2017, related to interaction effects in condensed matter physics systems such as planar Dirac liquids, e.g., graphene and graphene-like…
The dimerized one-dimensional Hubbard model is studied in the framework of lattice density-functional theory (LDFT). The single-particle density matrix gamma_{ij} with respect to the lattice sites is considered as basic variable. The…
This paper focuses on the structural, electronic, and vibrational features of amorphous graphite [R. Thapa $\textit{et. al.}$, Phys. Rev. Lett. 128, 236402 (2022)]. The structure order in amorphous graphite is discussed and compared with…
Potassium intercalation in graphite is investigated by first-principles theory. The bonding in the potassium-graphite compound is reasonably well accounted for by traditional semilocal density functional theory (DFT) calculations. However,…
The unique linear and massless band structure of graphene, in a purely two-dimensional Dirac fermionic structure, have led to intense research spanning from condensed matter physics to nanoscale device applications covering the electrical,…
We perform a systematic investigation of the electronic properties of the $^2\Sigma^+$ ground state of Li-alkaline-earth dimers. These molecules are proposed as possible candidates for quantum simulation of lattice-spin models. We apply…
Using density functional theory calculations we investigate the electronic structure of graphene doped by deposition of foreign atoms. We demonstrate that, as the charge transfer to the graphene layer increases, the band structure of the…
We report a detailed study of the microscopic effects of Cu intercalation on the charge density wave (CDW) in 1\textit{T}-Cu$_x$TiSe$_2$. Scanning tunneling microscopy and spectroscopy (STM/STS) reveal a unique, Cu driven spatial texturing…
In this note, we calculate the electronic properties of a realistic atomistic model of amorphous graphene. The model contains odd membered rings, particularly five and seven membered rings and no coordination defects. We show that…
GaN based high electron mobility transistors show promise in numerous device applications which elicits the need for accurate models of bulk, surface, and interface electronic properties. We detail here a hybrid density functional theory…
Monolayer epitaxial graphene is an appropriate candidate for a wide variety of electronic and optical applications. One advantage of growing graphene on the Si face of SiC is that it develops as a single crystal, as does the layer…
We have systematically investigated the structural property and electrical structures of the transition metal intercalated titanium disulfide compound Fe$_x$TiS$_2$ ($0\leq x\leq0.33$) from angle-resolved photoelectron spectroscopy with…
Using \emph{ab initio} band structure and DFT+dynamical mean-field theory methods we examine the effects of electron-electron interactions on the normal state electronic structure, Fermi surface, and magnetic correlations of the recently…