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We present a comprehensive theoretical analysis of magnetic heterostructures composed of ferromagnetic (FM) layers interfaced with three-dimensional topological insulators (TIs). Integrating out the topological surface states and computing…
Two-dimensional materials (2DMs) are fundamentally electro-mechanical systems. Their environment unavoidably strains them and modifies their quantum transport properties. For instance, a simple uniaxial strain could completely turn off the…
Two-dimensional (2D) materials provide a platform for developing novel spintronic devices and circuits for low-power electronics. In particular, inducing magnetism and injecting spins in graphene have promised the emerging field of graphene…
The layered square-planar nickelates, Nd$_{n+1}$Ni$_{n}$O$_{2n+2}$, are an appealing system to tune the electronic properties of square-planar nickelates via dimensionality; indeed, superconductivity was recently observed in…
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
Imprinting magnetism into graphene makes an important step to its applications in spintronics. An actively explored approach is proximity coupling of graphene to a 2D magnet. In these endeavors, the use of epitaxial graphene may bring…
Transition metal thriclorides, with $4d$ or $5d$ electrons, are materials at the forefront of recent studies about the interplay of spin-orbit coupling and strong Coulomb interactions. Within our first-principles calculations (DFT+$U$+SOC)…
Graphene is one of the stiffest known materials, with a Young's modulus of 1 TPa, making it an ideal candidate for use as a reinforcement in high-performance composites. However, being a one-atom thick crystalline material, graphene poses…
Intrinsic and Rashba spin-orbit interactions in strained graphene is studied within the tight-binding (TB) approach. Dependence of Slater-Koster (SK) parameters of graphene on strain are extracted by fitting the \emph{ab initio} band…
High stress stoichiometric silicon nitride resonators, whose quality factors exceed one million, have shown promise for applications in sensing and signal processing. Yet, electrical integration of the insulating silicon nitride resonators…
In the ongoing research on two-dimensional (2D) ferromagnetic materials with strong intrinsic Dzyaloshinskii--Moriya interaction (DMI), most efforts have focused on doping, Janus engineering, or heterostructure formation to break inversion…
Using calculations on defective graphene from first principles, we herein consider the dependence of the properties of the monovacancy of graphene under isotropic strain, with a particular focus on spin moments. At zero strain, the vacancy…
Using first-principles calculations we demonstrate sizable exchange coupling between a magnetic molecule and a magnetic substrate via a graphene layer. As a model system we consider cobaltocene (CoCp$_2$) adsorbed on graphene deposited on…
We present a theory for the Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction mediated by a two-dimensional (2D) electron system subjected to periodic driving. This is demonstrated for a heterostructure consisting of two ferromagnets…
The fascinating realm of strain engineering and wetting transitions in two-dimensional (2D) materials takes place when placed on a two-dimensional array of nanopillars or one-dimensional rectangular grated substrates. Our investigation…
Intercalation offers a promising way to alter the physical properties of two-dimensional (2D) layered materials. Here we investigate the electronic and vibrational properties of 2D layered MoSe$_2$ intercalated with atomic manganese at…
We investigate the effect of vacancy defects on the electronic and magnetic properties of zigzag graphene nanoribbons (zGNRs) by making use of the Green's function formalism in combination with the tight-binding Hamiltonian. The evolution…
Optical manipulation of magnetism holds promise for future ultrafast spintronics, especially with lanthanides and their huge, localized 4f magnetic moments. These moments interact indirectly via the conduction electrons (RKKY exchange),…
As the synthesis of graphene on copper became one of the primary preparation methods for both fundamental research and industrial application, Raman spectra of graphene/Cu systems need to be quantitatively understood regarding how their…
As most materials available in macroscopic quantities, graphene appears in a polycrystalline form and thus contains grain boundaries. In the present work, the effect of uniaxial strain on the electronic transport properties through graphene…