Related papers: Novel electronic structure induced by a highly str…
Ba2CoWO6 (BCoW) has been synthesized in polycrystalline form by solid state reaction at 1200C. Structural characterization of the compound was done through X-ray diffraction (XRD) followed by Rietveld analysis of the XRD pattern. The…
We propose the design of low strained and energetically favourable mono and bilayer graphene overlayer on anatase TiO$_2$ (001) surface and examined the electronic structure of the interface with the aid of first principle calculations. In…
High contact resistance remains a central obstacle to the integration of two-dimensional (2D) semiconductors in electronic devices. Recent advances have demonstrated that contact performance can be dramatically improved through interface…
Electronic, lattice, and spin interactions at the interfaces between crystalline complex transition metal oxides can give rise to a wide range of functional electronic and magnetic phenomena not found in bulk. At hetero-interfaces, these…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
Graphene oxide (GO) holds significant promise for electronic devices and nanocomposite materials. A number of models were proposed for GO structure, combining carboxyl, hydroxyl, carbonyl and epoxide groups at different locations. The…
Emergent phenomena at complex-oxide interfaces have become a vibrant field of study in the past two decades due to the rich physics and a wide range of possibilities for creating new states of matter and novel functionalities for potential…
We consider theoretically the influence of crystalline fields on the electronic structure of graphene placed on a layered material with reduced symmetry and large spin-orbit coupling (SOC). We use a perturbative procedure combined with the…
The recent discovery of orientation-dependent superconductivity in KTaO3-based interfaces has attracted considerable interest, while the underlying origin remains an open question. Here we report a different approach to tune the interfacial…
First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…
We study the electronic structure of quasicrystals composed of incommensurate stacks of atomic layers. We consider two systems: a pair of square lattices with a relative twist angle of $\theta=45^\circ$ and a pair of hexagonal lattices with…
Silicon has long been synonymous with semiconductor technology. This unique role is due largely to the remarkable properties of the Si-SiO_2 interface, especially the (001)-oriented interface used in most devices. Although Si is crystalline…
On the basis of ab-initio total-energy electronic-structure calculations, we find that interface localized electron states at the SiC/SiO$_2$ interface emerge in the energy region between 0.3 eV below and 1.2 eV above the bulk…
Liquid electrolytes adsorbed at the surface of metallic electrodes display a multitude of structures that can largely differ from the parent bulk system, both in terms of composition and local organization. In particular, the existence of…
The electronic structure of an atomic-layer-deposited MoS2 monolayer on SiO2 was investigated using X-ray absorption spectroscopy (XAS) and synchrotron X-ray photoelectron spectroscopy (XPS). The angle-dependent evolution of the XAS spectra…
The limitation of commercially available single-crystal substrates and the lack of continuous strain tunability preclude the ability to take full advantage of strain engineering for further exploring novel properties and exhaustively…
The transition metal nitride BaHfN$_2$, which consists of weakly bonded neutral slabs of closed shell ions, has structural and chemical similarities to other layered nitrides which have impressive superconducting T$_c$ when electron doped:…
Atomically-thin magnetic crystals have been recently isolated experimentally, greatly expanding the family of two-dimensional materials. In this Article we present an extensive comparative analysis of the electronic and magnetic properties…
Based on first-principles calculations we show that the oxidation of ultrathin films of Ca$_2$N electrides, electrenes, drives a hexagonal$\rightarrow$tetragonal structural transition. The ground state configuration of the oxidized…
The structure property of non-ideal Si/GaAs heterostructures that were integrated with the ultra-thin oxide (UO) tunneling interfacial layer has been systematically investigated. Si nanomembranes (NMs) were oxidized in different time…