相关论文: van der Waals interaction in iron-chalcogenide sup…

Although density functional theory (DFT) in principle includes even long-range interactions, standard implementations employ local or semi-local approximations of the interaction energy and fail at describing the van der Waals interactions.…

Low crystal symmetry of magnetic van der Waals materials naturally promotes spin-orbital complexity unachievable in common magnetic materials used for spin-orbit torque switching. Here, using first-principles methods, we demonstrate that an…

Two-dimensional van der Waals (vdW) heterostructures are an attractive platform for studying exchange bias due to their defect free and atomically flat interfaces. Chromium thiophosphate (CrPS4), an antiferromagnetic material, possesses…

Magnetic van der Waals (vdW) materials are promising for memory and logic applications because of their highly tunable magnetic properties and compatibility with vdW heterostructure devices. However, in conventional plan-view measurements,…

The spin and valley polarizations and plasmonics in Van der Waals heterostructures of strained graphene monolayer on 2D transition metal dichalcogenide (GrTMD) substrate are reported in this communication. The substrate induced interactions…

In this Ph.D. thesis a model for graphene in presence of quantized electromagnetic interactions is introduced. The zero and low temperature properties of the model are studied using rigorous renormalization group methods and lattice Ward…

An alternative type of approximation for the exchange and correlation functional in density functional theory is proposed. This approximation depends on a variable $u$ that is able to detect inhomogeneities in the electron density $\rho$…

We investigate the van der Waals interactions in solid molecular hydrogen structures. We calculate enthalpy and the Gibbs free energy to obtain zero and finite temperature phase diagrams, respectively. We employ density functional theory…

Recent atomic force microscopy (AFM) experiments~[ACS Nano {\bf 2014}, 8, 12410-12417] conducted on graphene-coated SiO$_2$ demonstrated that monolayer graphene (G) can effectively screen dispersion van der Waals (vdW) interactions deriving…

Exchange-correlation functionals with corrections for van der Waals interactions (PBE-D2, PBE-D3, PBE-D3(BJ), PBE-TS, optPBE-vdW and vdW-DF2) are tested for graphene and hexagonal boron nitride, both in the form of bulk and bilayer. The…

We investigate the lattice and electronic structures of the bulk and surface of the prototypical layered topological insulators Bi$_2$Se$_3$ and Bi$_2$Te$_3$ using ab initio density functional methods, and systematically compare the results…

Stacking-dependent interlayer interactions are important for understanding the structural and electronic properties in incommensurable two dimensional material assemblies where long-range moir\'e patterns arise due to small lattice constant…

Recent experiments have demonstrated efficient spin transfer across layers in the van der Waals heterostructure composed of WTe2 and Fe3GeTe2, signaling a potential breakthrough in developing all-van der Waals spin-orbit torque devices.…

Van der Waals (vdW) heterostructures combining two-dimensional (2D) ferromagnets and semiconducting transition-metal dichalcogenides (TMDCs) offer highly promising opportunities for tailoring 2D magnetism through interfacial proximity…

Bi2Se3 and Bi2Te3 are layered compounds of technological importance, being excellent thermoelectric materials as well as topological insulators. We report density functional theory calculations of the atomic, electronic and thermoelectric…

In 2012, Bjorkman et al. posed the question "Are we van der Waals ready?" [J. Phys.: Condens. Matter, 2012, 24, 424218] about the ability of ab initio modelling to reproduce van der Waals (vdW) dispersion forces in layered materials. The…

FeSe$_{1-x}$S$_{x}$ superconductors are commonly considered layered van der Waals materials with negligible inter-layer coupling. Here, using inelastic neutron scattering to study spin excitations in single-crystal samples, we reveal that…

The standard model of enhanced ionic conductivities in solid electrolyte heterostructures follows from a continuum mean-field description of defect distributions that makes no reference to crystalline structure. To examine ionic transport…

The modified Becke-Johnson meta-GGA potential of density functional theory has been shown to be the best exchange-correlation potential to determine band gaps of crystalline solids. However, it cannot be consistently used for the electronic…

The van der Waals (vdW) density functional (vdW-DF) method [ROPP 78, 066501 (2015)] describes dispersion or vdW binding by tracking the effects of an electrodynamic coupling among pairs of electrons and their associated exchange-correlation…