Related papers: A two-dimensional hexagonal sheet of TiO$_2$
The elemental two-dimensional (2D) materials such as graphene, silicene, germanene, and black phosphorus have attracted considerable attention due to their fascinating physical properties. Structurally they possess the honeycomb or…
We present first-principles calculations of electronic structures of a class of two-dimensional (2D) honeycomb structures of group-V binary compounds. Our results show these new 2D materials are stable semiconductors with direct or indirect…
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…
A detailed reexamination of the (110) surface structure of rutile TiO2 has been carried out using first-principles total-energy methods. This investigation is in response to a recent high-precision LEED-IV measurement revealing certain…
Engineered lattices in condensed matter physics, such as cold atom optical lattices or photonic crystals, can have fundamentally different properties from naturally-occurring electronic crystals. Here, we report a novel type of artificial…
The graph-theoretic topological frustration is a peculiar situation on a finite piece of the honeycomb lattice that prevents a full pairwise coupling of the lattice sites via nearest neighbor links, even when the total number of sites is an…
A $t_{2g}^5$ system with a honeycomb lattice structure such as Na$_2$IrO$_3$ was firstly proposed as a topological insulator even though Na$_2$IrO$_3$ and its isostructural materials in nature have been turned out to be a Mott insulator…
Two-dimensional (2D) heterostructures reveal novel physicochemical phenomena at different length scales, that are highly desirable for technological applications. We present a comprehensive density functional theory study of van der Waals…
Using first-principles plane wave calculations, we investigate two dimensional honeycomb structure of Group IV elements and their binary compounds, as well as the compounds of Group III-V elements. Based on structure optimization and phonon…
A pseudo honeycomb system Li2RuO3 exhibits a second-order-like transition at temperature T=Tc=540 K to a low-T nonmagnetic phase with a significant lattice distortion forming Ru-Ru pairs. For this system, we have calculated the band…
We study the chemical nature of the bonding of an oxide layer to the parent metal. In order to disentangle chemical effects from strain/misfit, Ti(10$\bar{1}$0)/TiO$_{2}$(100) interface has been chosen. We use the density functional…
Motivated by the recent discovery of superconductivity in two dimensional CoO$_2$ layers, we present some possibly useful results of the RVB mean field theory applied to the triangular lattice. Away from half filling, the order parameter is…
Rational design of novel two-dimensional (2D) electrode materials with high capacity is crucial for the further development of Li-ion and Na-ion batteries. Herein, based on first-principles calculations, we systemically investigate Li and…
The inherent trade-off between ultra-low thermal conductivity and high mechanical rigidity in natural materials limits their utility in advanced applications. Inspired by the unique architecture of layered honeycomb structures, this study…
The material $\alpha$-RuCl$_3$, with a two-dimensional Ru-honeycomb sublattice, has attracted considerable attention because it may be a realization of the Kitaev quantum spin liquid (QSL). Recently, a new honeycomb material,…
Since recently, some interests appeared in TiO as a thin film coating material due to its promising physical properties. Moreover, because of the existence of intrinsic vacancies, TiO demonstrates memristive properties. To use these…
The current family of experimentally realized two-dimensional magnetic materials consist of 3$d$ transition metals with very weak spin-orbit coupling. In contrast, we report a new platform in a chemically bonded and layered 4$d$ oxide, with…
So far, several transition metal dichalcogenides (TMDCs) based two-dimensional (2D) topological insulators (TIs) have been discovered, all of them based on a tetragonal lattice. However, in 2D crystals, the hexagonal rather than the…
Two-dimensional honeycomb lattices, characterized by their low coordination numbers, provide a fertile platform for exploring various quantum phenomena due to the intricate interplay between competing magnetic interactions, spin-orbit…
Using ab initio calculations, unexpected structural instability was recently found in the ground state of the U$_2$Mo compound. Instead of the unstable $I4/mmm$ structure, in this work the $P6/mmm$ ($\# 191$) space group, usually called…