相关论文: Half-metallicity and two-dimensional hole gas at t…

Using density functional theory calculations, we establish that the half-metallicity of bulk Ba2FeReO6 survives down to 1 nm thickness in BaTiO3/Ba2FeReO6/BaTiO3 heterostructures grown along the (001) and (111) directions. The confinement…

$\text{BiFeO}_\text{3}$ has drawn a great attention over last several decades due to its promising multiferroic character. In the ground state the bulk $\text{BiFeO}_\text{3}$ is found to be in the rhombohedral phase. However, it has been…

We investigate the surface electronic structure and thermodynamic stability of the SrTiO3 (111) slabs using density functional theory. We observe that, for Ti-terminated slabs it is indeed possible to create a two-dimensional electron gas…

Using density functional theory calculations, the ground state structure of BaFeO$_3$ (BFO) is investigated with local spin density approximation (LSDA). Cubic, tetragonal, orthorhombic, and rhombohedral types BFO are considered to…

As a first step towards understanding the morphology of PdO crystals we performed a systematic full-potential density-functional theory study of all possible 1 x 1 terminations of the low-index surfaces of tetragonal PdO. Applying the…

The two-dimensional electron gas found at the surface of SrTiO$_3$ and related interfaces has attracted significant attention as a promising basis for oxide electronics. In order to utilize its full potential, the response of this 2DEG to…

Topological insulators are a recently discovered class of materials with fascinating properties: While the inside of the solid is insulating, fundamental symmetry considerations require the surfaces to be metallic. The metallic surface…

Using spin-density functional theory we investigated various possible structures of the hematite (0001) surface. Depending on the ambient oxygen partial pressure, two geometries are found to be particularly stable under thermal equilibrium:…

Using density-functional theory in combination with a thermodynamic formalism we calculate the relative stability of various structural models of the polar O-terminated (000-1)-O surface of ZnO. Model surfaces with different concentrations…

The temperature dependence of the electrical resistivity of the heterostructures consisting of single crystalline LaMnO$_3$ samples with different crystallographic orientations covered by the epitaxial ferroelectric…

Isolated oxygen impurities and fully oxidized structures of four stable two-dimensional (2D) SiS structures are investigated by {\em ab initio} density functional calculations. Binding energies of oxygen impurities for all the four 2D SiS…

Using ab initio thermodynamics we compile a phase diagram for the surface of Fe3O4(001) as a function of temperature and oxygen pressures. A hitherto ignored polar termination with octahedral iron and oxygen forming a wave-like structure…

A comprehensive phase diagram of lowest-energy structures and compositions of the rutile TiO_2(110) surface in equilibrium with a surrounding gas phase at finite temperatures and pressures has been determined using density functional theory…

The (111), (110), and (001) surfaces properties of PuO2 are studied by using density-functional theory+U method. The total-energy static calculations determine the relative order of stability for low-index PuO2 surfaces, namely,…

We report that calculating the Gibbs free energy of the alpha-Al_2O_3 (0001) surfaces in equilibrium with a realistic environment containing both oxygen and hydrogen species is essential for obtaining theoretical predictions consistent with…

An extensive theoretical investigation of the nonpolar (10$\bar{1}$0) and (11$\bar{2}$0) surfaces as well as the polar zinc terminated (0001)--Zn and oxygen terminated (000$\bar{1}$)--O surfaces of ZnO is presented. Particular attention is…

Two-dimensional election gases (2DEG), arising due to quantum confinement at interfaces between transparent conducting oxides, have received tremendous attention in view of electronic applications. The challenge is to find a material system…

Iron oxides are among the most abundant compounds on Earth and have consequently been studied and used extensively in industrial processes. Despite these efforts, concrete understanding of some of their surface phase structures has remained…

The relative thermodynamic stability of surface reconstructions including vacancies, adatoms and additional layers on both CaO and MnO$_{2}$ terminations is calculated to predict the surface phase diagram of…

In this paper, density functional theory calculations are used to explore the electronic and atomic reconstruction at interfaces between III-III/I-V oxides. In particular, at these interfaces, two dimensional electron gases (2DEGs) with…