相关论文: Ab Initio Structural Energetics of Beta-Si3N4 Surf…
The electronic structure of the heavy fermion compound CeB6 is probed by resonant inelastic soft X-ray scattering using photon energies across the Ce 3d and 4d absorption edges. The hybridization between the localized 4f orbitals and the…
The structural, electronic and the bonding properties of the Sn-BEA are investigated by using the periodic density functional theory. Each of the 9 different T-sites in the BEA were substituted by the Sn atom and all the 9 geometries were…
The structural and electronic properties of the LaAlO3/Si(001) interface are determined using state-of-the-art electronic structure calculations. The atomic structure differs from previous proposals, but is reminiscent of La adsorption…
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:…
The adsorption profiles and electronic structures of Pt$_n$ (n = 1--4) clusters on stoichiometric, reduced and reconstructed rutile TiO$_2$(110) surfaces were systematically studied using on site d-d Coulomb interaction corrected hybrid…
The interface and electronic structure of thin (~20-74 nm) Co3O4(110) epitaxial films grown by oxygen-assisted molecular beam epitaxy on MgAl2O4(110) single crystal substrates have been investigated by means of real and reciprocal space…
We present and discuss the results of calculations of surface relaxations and rumplings for the (001) and (011) surfaces of BaTiO3 and PbTiO3, using a hybrid B3PW description of exchange and correlation. On the (001) surfaces, we consider…
Perovskite alkaline earth stannates, such as $BaSnO_3$ and $SrSnO_3$, showing light transparency and high electrical conductivity (when doped), have become promising candidates for novel optoelectrical devices. Such devices are mostly based…
First-principles calculations based on density functional theory (DFT) and the pseudopotential method have been used to study the stoichiometric and reduced SnO2 (110) surface. The ionic relaxations are found to be moderate for both the…
Topological superconductors host new states of quantum matter which show a pairing gap in the bulk and gapless surface states providing a platform to realize Majorana fermions. Recently, alkaline-earth metal Sr intercalated Bi2Se3 has been…
Two-dimensional crystals with coupling of ferroelasticity and attractive electronic properties offer unprecedent opportunities for achieving long-sought controllable devices. But so far, the reported proposals are mainly based on…
The uniaxial structure of Si and Ge (001) facets leads to nontrivial topological properties of steps and hence to interesting equilibrium phase transitions. The disordered flat phase and the preroughening transition can be stabilized…
We present an angle resolved photoemission study of the surface and bulk electronic structure of the single layer ruthenate Sr$_2$RuO$_4$. As the early studies of its electronic structure by photoemission and scanning tunneling microscopy…
The realization of the coexistence of various topologically nontrivial surface states in one material is expected to lay a foundation for new electric applications with selective robust spin current. Here we apply the magnetoconductivity…
The structural, electronic, and magnetic properties of pristine, defective, and oxidized monolayer TiS3 are investigated using first-principles calculations in the framework of density functional theory. We found that a single layer of TiS3…
A localized description, rather than energy bands, is appropriate for the manganite substrate. Empty substrate levels lower in energy than occupied oxygen levels indicate need for further terms beyond the Local Density Approximation. So…
In this work we study the structural stability and electronic properties of the Beryllium sulphide nanowires (NWs) in both zinc blende (ZB) and wurtzite (WZ) phases with triangle and hexagonal cross section, using first principle…
We study a newly predicted layered-ternary compound Ti4SiN3 in its {\alpha}- and {\beta}-phases. We calculate their mechanical, electronic and optical properties and then compare these with those of other compounds M4AX3 (M = V, Ti, Ta; A =…
We investigate 1, 2, 3, and 4 monolayers of iron grown on the (001) surface of ZnSe using spin density functional theory, plane-wave expansion, and ultrasoft pseudopotentials. An ideal structure of the interface is plausible due to the very…
The determining factor of the bulk properties of doped Si is the column rather than the row in the periodic table from which the dopants are drawn. It is unknown whether the basic properties of dopants at surfaces and interfaces, steadily…