Related papers: Geometric and electronic properties on stage-1 FeC…
The van-der-Waals stacking technique enables the fabrication of heterostructures, where two conducting layers are atomically close. In this case, the finite layer thickness matters for the interlayer electrostatic coupling. Here we…
The band structure of graphene exhibits van Hove singularities (VHS) at doping x=+- 1/8 away from the Dirac point. Near the VHS, interactions effects, enhanced due to the large density of states, can give rise to various many-body phases at…
Crystal structures of a series of La1-xCexIn3 (x = 0.02, 0.2, 0.5, or 0.8) intermetallic compounds have been investigated by both neutron and X-ray diffraction, and their physical properties have been characterized by magnetic…
First-principles density functional theory calculations are performed to understand the electronic structure and interaction parameters for recently discovered superconducting Kagome metal CsV$_3$Sb$_5$. A systematic analysis of the…
Interlayer space in graphite is impermeable to ions and molecules, including protons. Its controlled expansion would find several applications in desalination, gas purification, high-density batteries, etc. In the past, metal intercalation…
The recently discovered layered kagome metals AV$_3$Sb$_5$ (A=K, Rb, Cs) exhibit diverse correlated phenomena, which are intertwined with a topological electronic structure with multiple van Hove singularities (VHSs) in the vicinity of the…
A theoretical study is carried out in the homometallic mixed valent ludwigite Co3O2BO3 using a modified tight binding methodology. The study focuses on the electronic properties of bulk, 1D and molecular units to describe differences…
We evaluate separation dependent van der Waal dispersion ($C_3$) coefficients for the interactions of the Li, Na, K and Rb alkali atoms with a graphene layer and with a single walled carbon nanotube (CNT) using the hydrodynamic and Dirac…
The application of graphene in electronic devices requires large scale epitaxial growth. The presence of the substrate, however, usually reduces the charge carrier mobility considerably. We show that it is possible to decouple the partially…
The physical properties of the Zr$_5$Pt$_3$ compound with interstitial carbon in hexagonal D8$_8$-structure was investigated. A set of macroscopic measurements reveal a bulk superconducting at approximately 7 K for Zr$_5$Pt$_3$C$_{0.3}$…
Multilayered van der Waals structures often lack periodicity, which difficults their modeling. Building on previous work for bilayers, we develop a tight-binding based, momentum space formalism capable of describing incommensurate…
The effect of Mn intercalation on the atomic, electronic and magnetic structure of the graphene/Cu(111) interface is studied using state-of-the-art density functional theory calculations. Different structural models of the…
Electrochemical intercalation is a powerful method for tuning the electronic properties of layered solids. In this work, we report an electro-chemical strategy to controllably intercalate lithium ions into a series of van der Waals (vdW)…
Electrons on Kagome lattice exhibit a wealth of features including Dirac points, van Hove singularities and flatbands. When the Fermi level is placed at the van Hove saddle point, the Fermi surface is perfectly nested and a rich variety of…
Triphosphides, with a chemical formula of XP$_3$ (X is a group IIIA, IVA, or VA element), have recently attracted much attention due to their great potential in several applications. Here, using density functional theory calculations, we…
Many intercalation compounds possess layered structures or inter-penetrating lattices that enable phase separation into three or more stable phases, or "stages," driven by competing intra-layer and inter-layer forces. While these structures…
The structural, electronic, and optical properties of twelve multicomponent oxides with layered structure, RAMO$_4$, where R$^{3+}$=In or Sc; A$^{3+}$=Al or Ga; and M$^{2+}$=Ca, Cd, Mg, or Zn, are investigated using first-principles density…
The kagome metals $A$V$_3$Sb$_5$ ($A=$ K, Cs, Rb) have become a fascinating materials platform following the discovery of many novel quantum states due to the interplay between electronic correlation, topology, and geometry. Understanding…
Graphitization of the 6H-SiC(0001) surface as a function of annealing temperature has been studied by ARPES, high resolution XPS, and LEED. For the initial stage of graphitization - the 6root3 reconstructed surface - we observe sigma-bands…
We show the successful intercalation of large area (1 cm$^2$) epitaxial few-layer graphene grown on 4H-SiC with FeCl$_3$. Upon intercalation the resistivity of this system drops from an average value of $\approx 200 \ \Omega/sq$ to $\approx…