Related papers: Hydrogenation-induced ferromagnetism on graphite s…
Engineering two-dimensional material heterostructures by combining the best of different materials in one ultimate unit can offer a plethora of opportunities in condensed matter physics. Here, in the van der Waals heterostructures of the…
We present a x-ray dichroism study of graphite surfaces that addresses the origin and magnitude of ferromagnetism in metal-free carbon. We find that, in addition to carbon $\pi$ states, also hydrogen-mediated electronic states exhibit a net…
We analyze and compare the structural, dynamical, and electronic properties of liquid water next to prototypical metals including Pt, graphite, and graphene. Our results are built on Born-Oppenheimer molecular dynamics (BOMD) generated…
The influence of a chemically or electrically heterogeneous distribution of interaction sites at a planar substrate on the number density of an adjacent fluid is studied by means of classical density functional theory (DFT). In the case of…
We explain a profound complexity of magnetic interactions of some technologically relevant gadolinium intermetallics using an ab-initio electronic structure theory which includes disordered local moments and strong $f$-electron…
We explore possible ways to manipulate the intrinsic edge magnetism in hexagonal graphene nanoflake with zigzag edges, using density functional theory supplemented with on-site Coulomb interaction. The effect of carrier doping, chemical…
We have prepared magnetic graphite samples bombarded by protons at low temperatures and low fluences to attenuate the large thermal annealing produced during irradiation. An overall optimization of sample handling allowed us to find Curie…
We systematically investigate the electronic structure, magnetism and high-temperature superconductivity (SC) in the multi-layer octagraphene and octagraphite (bulk octagraphene). A tight binding model is used to fit the electronic…
Ultrafast electron thermalization - the process leading to Auger recombination, carrier multiplication via impact ionization and hot carrier luminescence - occurs when optically excited electrons in a material undergo rapid…
A study of strongly curved graphene magnetization and magnetic susceptibility is carried out. Through a Dirac model complemented with a tight-binding model analysis, we are able to show that mechanical deformations solve the long-standing…
To elucidate the physics underling magnetism observed in nominally nonmagnetic materials with only $sp$-electrons, we built an extreme model to simulate H-adsorption (in a straight-line form) on graphene. Our first principles calculations…
Chemical functionalization has proven to be a promising means of tailoring the unique properties of graphene. For example, hydrogenation can yield a variety of interesting effects, including a metal-insulator transition or the formation of…
Intralayer deformation in van der Waals (vdW) heterostructures is generally assumed to be negligible due to the weak nature of the interactions between the layers, especially when the interfaces are found incoherent. In the present work,…
The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking…
External pressure suppresses the ferromagnetism of localized Cr 3d electron moments in the van der Waals insulator CrBr3, which cannot be explained without considering a dramatic pressure-induced crystal or electronic structure change. We…
Density functional theory (DFT) modeling of the physisorption of four different types of molecules (toluene, bromine dimmer, water and nitrogen dioxide) over and above graphene ripples has been performed. For all types of molecules changes…
Neutral-atom quantum hardware has emerged as a promising platform for programmable many-body physics. In this work, we develop and validate a practical framework for extracting thermodynamic properties of materials using such hardware. As a…
We study the effects of metallic doping on the electronic properties of graphene using density functional theory in the local density approximation in the presence of a local charging energy (LDA+U). The electronic properties are sensitive…
Mechanical exfoliation of a graphite surface with an adhesive nanoasperity is studied under different temperatures ranging from 298 K to 2 K using classical molecular dynamics. Two types of the interlayer interaction are investigated. For a…
Wetting behaviour of surfaces is believed to be affected by van der Waals (vdW) forces, however, there is no clear demonstration of this. With the isolation of two-dimensional vdW layered materials it is possible to test this hypothesis. In…