Related papers: Decoding Dopant-Induced Electronic Modulation in G…
A periodic spatial modulation, as created by a moir\'e pattern, has been extensively studied with the view to engineer and tune the properties of graphene. Graphene encapsulated by hexagonal boron nitride (hBN) when slightly misaligned with…
X-ray absorption fine-structure (XAFS) measurements supported by {\em ab initio} computations within the density functional theory (DFT) are employed to systematically characterize Fe-doped as well as Fe and Si-co-doped films grown by…
We compute, from first-principles, the frequency of the E2g, Gamma phonon (Raman G-band) of graphene, as a function of the charge doping. Calculations are done using i) the adiabatic Born-Oppenheimer approximation and ii) time-dependent…
Magneto-Raman scattering experiments from the surface of graphite reveal novel features associated to purely electronic excitations which are observed in addition to phonon-mediated resonances. Graphene-like and graphite domains are…
We calculate the effect of the electron-phonon interaction on the electronic density of states (DOS), the quasiparticle properties and on the optical conductivity of graphene. In metals with DOS constant on the scale of phonon energies, the…
This paper is to explore the de Haas-van Alphen effect $(dHvA)$ of graphene in the presence of an in-plane uniform electric field. Three major findings are yielded. First of all, the electric field is found to modulate the de Haas-van…
Van der Waals heterostructures display a rich variety of unique electronic properties. To identify novel transport mechanisms, nonlocal measurements have been widely used, wherein a voltage is measured at contacts placed far away from the…
Defects intentionally introduced into magnetic materials often have a profound effect on the physical properties. Specifically tailored neutron spectroscopic experiments can provide detailed information on both the local exchange…
Finding an effective and controllable way to create a sizable energy gap in graphene-based systems has been a challenging topic of intensive research. We propose that the hybrid of boron nitride and graphene (h-BNC) at low BN doping serves…
To understand the band bending caused by metal contacts, we study the potential and charge density induced in graphene in response to contact with a metal strip. We find that the screening is weak by comparison with a normal metal as a…
The phase diagram of halogen-bridged mixed-valent metal complexes ($MX$) has been studied using a two-band extended Peierls-Hubbard model employing the recently developed Density Matrix Renormalization Group method. We present the energies,…
Understanding the origin of superconductivity in correlated two-dimensional materials is a key step in leveraging material engineering techniques for next-generation nanoscale devices. The recent demonstration of superconductivity in Bernal…
The ability to tune the energy gap in bilayer graphene makes it the perfect playground for the study of the effects of internal electric fields, such as the crystalline field, which are developed \Reb{when other layered materials are…
This study presents a detailed quantum chemical investigation of the electronic and excited-state properties of syn- and anti-isomers of the borane cluster B18H22 and their sulfur-doped derivatives. Using the PB86/def2-SVP level of theory…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
First-principles calculations based on density functional theory (DFT) have been employed to investigate the structural, electronic, and gas-sensing properties of pure, defected, and doped germanene nanosheets. Our calculations have…
Creating superior lanthanide-activated inorganic phosphors is pivotal for advancing energy-efficient LED lighting and backlit flat panel displays. The most fundamental property these luminescent materials must possess is effective…
Using micro-Raman spectroscopy and scanning tunneling microscopy, we study the relationship between structural distortion and electrical hole doping of graphene on a silicon dioxide substrate. The observed upshift of the Raman G band…
We investigate how chemical substitution reshapes the energetics of twin formation in non-modulated (NM) Ni-Mn-Ga martensite. Using density functional theory, we compute generalized planar fault energy (GPFE) curves for the…
Chemical functionalization of graphene modifies the local electron density of the carbon atoms and hence electron transport. Measuring these changes allows for a closer understanding of the chemical interaction and the influence of…