6533b825fe1ef96bd128324d
RESEARCH PRODUCT
Effect of electron correlation corrections on phase competition in Ag film on MgO substrate
Yuri F. ZhukovskiiYuri F. ZhukovskiiDavid FuksA. Marshall StonehamEugene A. KotominEugene A. KotominSimon DorfmanSimon Dorfmansubject
Phase transitionChemistry(all)General Computer ScienceElectronic correlationCondensed matter physicsChemistryGeneral Physics and AstronomyCrystal growthGeneral ChemistrySubstrate (electronics)Electronic structureGrowthPhysics and Astronomy(all)Computational MathematicsMaterials Science(all)Mechanics of MaterialsPhase (matter)MonolayerPhysical chemistryThermodynamicsGeneral Materials ScienceAb initio calculationsLayer (electronics)Computer Science(all)Phase transitiondescription
Abstract The effect of electron correlation corrections in the novel theory predicting the growth mode of a thin metallic film on an insulating substrate has been studied. We discuss the influence of the substrate slab thickness on the energies of formation for several two-dimensional phases, which, in principle, may form in Ag layer on (0 0 1) MgO substrate. We analyze also the sensitivity of the key energy parameter––Fourier transform of the mixing potential V (0) to the choice of correlation functionals.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2002-05-01 | Computational Materials Science |