Atomic and Electronic Structure of the Corundum (0001) Surface

1996 ◽  
Vol 453 ◽  
Author(s):  
V. E. Puchin ◽  
E. A. Kotomin ◽  
A. L. Shluger
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Basal Plane ◽  
Strong Dependence ◽  
Photoelectron Spectra ◽  
Slab Model ◽  
Hartree Fock ◽  
Electron Spectra ◽  
Densities Of States ◽  
Atomic And Electronic Structure

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.

scholarly journals Atomic and electronic structure of trilayer graphene/SiC(0001): Evidence of Strong Dependence on Stacking Sequence and charge transfer

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
Debora Pierucci ◽  
Thomas Brumme ◽  
Jean-Christophe Girard ◽  
Matteo Calandra ◽  
Mathieu G. Silly ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Strong Dependence ◽  
Stacking Sequence ◽  
Trilayer Graphene ◽  
Atomic And Electronic Structure

Hartree-fock ab initio study of relaxation and electronic structure of lithium oxide slabs

1991 ◽  
Vol 52 (9) ◽  
pp. 1155-1164 ◽  
Author(s):  
Albert Lichanot ◽  
Michel Gelize ◽  
Christiane Larrieu ◽  
Cesare Pisani
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Lithium Oxide ◽  
Ab Initio Study ◽  
Hartree Fock

AB initio calculation of the atomic and electronic structure for Sb adsorbed on GaAs(110)

1993 ◽  
Vol 43 (9-10) ◽  
pp. 1003-1007 ◽  
Author(s):  
Wolf Gero Schmidt ◽  
Bernd Wenzien ◽  
Friedhelm Bechstedt
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Atomic And Electronic Structure

Ab initio Calculations of Copper Nanostructures of MgO Substrate

2004 ◽  
Vol 99-100 ◽  
pp. 219-222
Author(s):  
O. Sychev ◽  
Y.F. Zhukovskii ◽  
Eugene A. Kotomin ◽  
G. Borstel
Keyword(s):  
Computer Simulation ◽  
Ab Initio ◽  
Physical Adsorption ◽  
Computer Code ◽  
Adhesion Energy ◽  
Slab Model ◽  
Dominant Contribution ◽  
Multipole Moments ◽  
Densities Of States ◽  
Mgo Substrate

Ab initio slab simulations were performed for copper adhesion to a perfect MgO(001) surface using the DFT-LCGTF method as implemented in CRYSTAL98 computer code. In order to clarify the nature of interfacial bonding, we considered a slab model of the Cu/MgO(001) interface with regular 1/4 monolayer (ML), 1/2 ML, 1 ML and 2 ML substrate coverages and verified the results of our calculations. In particular, the dependences of the adhesion energy per Cu atom, projections of multipole moments as well as total and projected densities of states (DOS) on the substrate coverage by a metal are analyzed. Computer simulation indicated that physical adsorption makes the dominant contribution to bonding on the regular Cu/MgO(001) interface.

Sign in / Sign up

Export Citation Format

Share Document