0000000000049620
AUTHOR
Alexander L. Shluger
showing 9 related works from this author
Atomic and electronic structure of the corundum (0001) surface: comparison with surface spectroscopies
1997
Abstract The electronic structure and geometry of the Al-terminated corundum (0001) surface were studied using a slab model within the ab-initio Hartree-Fock technique. The distance between the top Al plane and the next O basal plane is found to be considerably reduced on relaxation (by 0.57 A, i.e. by 68% of the corresponding interlayer distance in the bulk). An interpretation of experimental photoelectron spectra (UPS He I) and metastable impact electron spectra (MIES) is given using the calculated total density of states of the slab and the projections to the atoms, atomic orbitals, and He 1s floating atomic orbital at different positions above the surface. Calculated projected densities…
Atomic and Electronic Structure of the Corundum (0001) Surface
1996
AbstractThe electronic structure and geometry of the Al terminated corundum (0001) surface were studied using a slab model within the ab-initio Hartree-Fock technique. The distance between the top Al plane and the next O basal plane is found to be considerably reduced on relaxation (by 0.57 Å, i.e. by 68% of the corresponding interlayer distance in the bulk). An interpretation of experimental photoelectron spectra (UPS Hel) and metastable impact electron spectra (MIES) is given. Calculated projected densities of states exhibit a strong dependence on the relaxation of surface atoms.
Model of scanning force microscopy on ionic surfaces.
1995
We present a theoretical model of the scanning force microscope using an atomistic simulation technique for the interaction between a crystalline sample and a tip nanoasperity combined with a semi- empirical treatment of the mesoscopic van der Waals attraction between tip and surface, and the macroscopic parameter of cantilever deflection. For the nanoasperity at the end of the tip, we used a neutral and a protonated (MgO${)}_{32}$ cube, which model a hard tip made of oxide material. Static calculations based on total-energy minimization were used to determine the surface and tip geometries and total energy as a function of tip position. Scan lines of the perfect (001) surfaces of NaCl and …
Crystal excitation: survey of many-electron Hartree-Fock calculations of self-trapped excitons in insulating crystals
1992
To model successfully the diversity of electronic structure exhibited by excitons in alkali halides and in oxide materials, it is necessary to use a variety or combination of theoretical methods. In this review we restrict our discussion to the results of embedded quantum cluster calculations. By considering the results of such studies, it is possible to recognize the general similarities and differences in detail between the various exciton models in these materials.
Theoretical study of the stabilization of cubic-phaseZrO2by impurities
1994
We have performed a thermodynamical analysis of the phase diagrams for ${\mathrm{ZrO}}_{2}$-CaO and ${\mathrm{ZrO}}_{2}$-MgO solid solutions which has demonstrated that differential heats of mixing are important parameters determining the stabilization of the cubic phase of ${\mathrm{ZrO}}_{2}$ by impurities. It is shown that the differential heats of mixing in the cubic phase of these systems should be lower than in the tetragonal phase. To understand this effect we have studied the electronic and geometrical structures of the pure and doped ${\mathrm{ZrO}}_{2}$ crystals. Three computational techniques were employed: the ab initio Hartree-Fock pseudopotential method is used to study the at…
Properties of small clusters at ionic surfaces: (NaCl)nclusters (n=1–48) at the (100) MgO surface
1995
We have studied the geometry, binding energy, interaction with the surface, barriers for diffusion, optical absorption, and the possibility for their observation using atomic force microscopy of (NaCl${)}_{\mathit{n}}$ clusters (n=1--48) on the (100) MgO surface. We address the questions at which cluster size do the adsorbed molecules lose their identity and how do strained clusters accommodate the strain. The relation between the structure of initial molecular fragments adsorbed at the surface and the structure of the corresponding thick film is discussed. The results are compared with the calculated structures of the free clusters and the experimental data on the molecular-beam epitaxy of…
The surface electronic structure of stoichiometric and defective LiF surfaces studied with MIES and UPS in combination with ab-initio calculations
1997
Abstract UPS (He I) and metastable impact electron spectroscopy (MIES) spectra of the LiF(100) single crystal surface and stoichiometric LiF films are presented. The spectra are interpreted on the basis of ab-initio electronic structure calculations. Defective surfaces, produced by electron dosing, were studied in the same manner. The MIES spectra reveal that the electron dosing produces metallic patches on the surface, but no uniform Li adlayer. The calculation show that the F-center contribution to the electron emission is very close in energy to that from the metallic patches; thus, the two contributions cannot be distinguished by the present experimental techniques.
Valence change ReRAMs (VCM) - Experiments and modelling: General discussion
2019
Valence change ReRAMs (VCM) - Experiments and modelling: General discussion
Electrochemical metallization ReRAMs (ECM) - Experiments and modelling: general discussion
2019
Electrochemical metallization ReRAMs (ECM) - Experiments and modelling: General discussion