相关论文: Does a pristine, unreconstructed SrTiO$_3$(001) su…

Room temperature ferromagnetic hysteresis is observed in commercial SrTiO$_3$ substrates purchased from a variety of suppliers. It is shown that the ferromagnetic signal comes from the unpolished surfaces. Surface impurity phases cannot be…

Large scale first-principles calculations based on density functional theory (DFT) employing two different methods (atomic orbitals and plane wave basis sets) were used to study the energetics, geometry, the electronic charge redistribution…

The electronic and atomic structure of several $(1\times 1)$ terminations of the (110) polar orientation of SrTiO$_3$ surface are systematically studied by first-principles calculations. The electronic structure of the two stoichiometric…

We present the results of first-principles calculations on two possible terminations of the (001) surfaces of SrTiO3 (STO), BaTiO3 (BTO), and PbTiO3 (PTO) perovskite crystals. Atomic structure and the electronic configurations were…

We present a density-functional theory study addressing the energetics and electronic structure properties of isolated oxygen adatoms at the SrTiO3(001) surface. Together with a surface lattice oxygen atom, the adsorbate is found to form a…

The c(2$\times$2) reconstruction of (001) PbTiO$_3$ surfaces is studied by means of first principles calculations for paraelectric (non-polar) and ferroelectric ([001] polarized) films. Analysis of the atomic displacements in the…

The surface structure of the SrTiO$_3$(110) polar surface is studied by scanning tunneling microscopy and X-ray photoelectron spectroscopy. Monophased reconstructions in (5$\times$1), (4$\times$1), (2$\times$8), and (6$\times$8) are…

Rearrangement of atoms due to broken translational symmetries at the surface of SrTiO$_3$ is scarcely debatable in the present day scenario. Actual concern demands to unveil the true structure and precise mechanism responsible for atomic…

The c(6x2) is a reconstruction of the SrTiO3(001) surface that is formed between 1050-1100oC in oxidizing annealing conditions. This work proposes a model for the atomic structure for the c(6x2) obtained through a combination of results…

Perovskite oxides containing transition metals are promising materials in a wide range of electronic and electrochemical applications. However, neither their work function values nor an understanding of their work function physics have been…

At a given temperature, clean and adatom covered silicon surfaces usually exhibit well-defined reconstruction patterns. Our finite temperature ab-initio molecular dynamics calculations show that the tellurium covered Si(001) surface is an…

Adsorption of CO at the Sr$_3$Ru$_2$O$_7$(001) surface was studied with low-temperature scanning tunneling microscopy (STM) and density functional theory. In situ cleaved single crystals terminate in an almost perfect SrO surface. At 78 K,…

Crystal surfaces are sensitive to the surrounding environment, where atoms left with broken bonds reconstruct to minimize surface energy. In many cases, the surface can exhibit chemical properties unique from the bulk. These differences are…

Alumina (Al$_{2}$O$_{3}$) is a key material for thin-film growth and heterogeneous catalysis, where the atomic surface structure critically impacts performance. Using noncontact atomic force microscopy (nc-AFM) combined with density…

The interfacial behavior of quantum materials leads to emergent phenomena such as two dimensional electron gases, quantum phase transitions, and metastable functional phases. Probes for in situ and real time surface sensitive…

The local environment and oxidation state of the Fe impurity in strontium titanate are studied using XAFS spectroscopy. The influence of annealing temperature and deviation from stoichiometry on the possibility of incorporation of the…

By using first-principles approach, the interaction of CO${_2}$ with (001) surfaces of six cubic ABO${_3}$ perovskites (A = Ba, Sr and B = Ti, Zr, Hf) is studied in detail. We show that CO${_2}$ adsorption results in the formation of highly…

We have investigated the (0001) surfaces of several hexagonal manganite perovskites by low-energy electron diffraction (LEED) in order to determine if the surface periodicity is different from that of the bulk materials. These LEED studies…

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…

Although perovskite oxides hold promise in applications ranging from solid oxide fuel cells to catalysts, their surface chemistry is poorly understood at the molecular level. Here we follow the formation of the first monolayer of water at…