相关论文: Does a pristine, unreconstructed SrTiO$_3$(001) su…
A second-principles effective interatomic potential is introduced for the prototypical perovskite CaTiO$_3$ (CTO), relying on a Taylor polynomial expansion of the Born-Oppenheimer energy surface around the cubic reference structure, in…
Tuning the work functions of materials is of practical interest for maximizing the performance of microelectronic and (photo)electrochemical devices, as the efficiency of these systems depends on the ability to control electronic levels at…
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 a deionized water etching and thermal annealing technique can be effective for preparing atomically-flat and singly-terminated surfaces of single crystalline SrTiO3 substrates. After a two-step thermal-annealing and…
Using density-functional theory (DFT) we calculate the Gibbs free energy to determine the lowest-energy structure of a RuO_2(110) surface in thermodynamic equilibrium with an oxygen-rich environment. The traditionally assumed stoichiometric…
KTaO3 single crystals with different orientations are used as substrates for the epitaxial growth of thin films and/or as hosts for two-dimensional electron gases. Due to the polar nature of the KTaO3(001) surface, one can expect…
The deposition of one silicon monolayer on the silver (111) substrate in the temperature range 150-300$^\circ$C, gives rise to a mix of (4$\times$4), ($2\sqrt{3}\times 2\sqrt{3}$)R30$^\circ$ and ($\sqrt{13}\times\sqrt{13}$)R13.9$^\circ$…
The surface structure of Bi(110) has been investigated by low-energy electron diffraction (LEED) intensity analysis and by first-principles calculations. Diffraction patterns at a sample temperature of 110 K and normal incidence reveal a…
The lattice constants of Strontium titanate perovskite has been studied using the Density functional theory formalism at the PBE and the HSE levels of theory. The study has been done in all the 3 existing phases; namely cubic, orthorhombic…
Dislocations in perovskite oxides have important impacts on their physical and chemical properties, which are determined by their unique atomic environments. In the present study, the structure of dislocations in a 10{\deg} low-angle grain…
The surface/interface species in perovskite oxides play an essential role in many novel emergent physical phenomena and chemical processes. With low eigen-energy in the terahertz region, such species at buried interfaces remain poorly…
The temperature dependence of the O K-edge pre-edge structure in the x-ray absorption spectra of the perovskites La(1-x)A(x)MnO(3), (A = Ca, Sr; x = 0.3, 0.4) reveals a correlation between the disappearance of the splitting in the pre-edge…
The formation of ultrathin oxide layers on metal surfaces is a non-thermally-activated process which takes place spontaneously at very low temperatures within nanoseconds. This paper reports mechanistic details of the initial oxidation of…
The surface of a Cr2O3 (0001) film epitaxially grown on Cr undergoes an unusual reentrant sequence of structural phase transitions. In order to understand the underlying microscopic mechanisms, the structural and magnetic properties of the…
The effects of surface preparations on oxidation kinetics and oxide scale morphology for the commercially available Ni-based superalloy IN 713C have been investigated. The ground and polished samples were exposed in air at 800-1100C. The…
Perovskite oxide interfaces have attracted tremendous research interest for their fundamental physics and promising all-oxide electronics applications. Here, based on first-principles calculations, we propose a novel surface La interstitial…
The lattice instabilities of perovskite structure oxides are responsible for many of their interesting properties, such as temperature-dependent ferroelectric phase transitions. First-principles calculations using linear response theory…
The impact of ordered vacancies on the dynamic stability of perovskites is investigated under the $\textit{ab initio}$ framework with a focus on cubic BaFeO$_{3}$ ($Pm\bar{3}m$) and vacancy-ordered monoclinic BaFeO$_{2.67}$ ($P2_{1}/m$).…
CsSnI3 is a promising eco-friendly solution for energy harvesting technologies. It exists at room temperature in either a black perovskite polymorph or a yellow 1D double-chain, which irreversibly deteriorates in the air. In this work, we…
This work focuses on the layered perovskite Sr$_2$NbO$_4$, a 4$d$ analogue of Sr$_2$VO$_4$, which remains an unsolved puzzle with a possible intriguing hidden magnetic order. Using density functional theory (DFT) calculations, we…