Comparative density-functional LCAO and plane-wave calculations of LaMnO3 surfaces
نویسندگان
چکیده
R. A. Evarestov,1,2 E. A. Kotomin,1,3 Yu. A. Mastrikov,1 D. Gryaznov,1 E. Heifets,4 and J. Maier1 1Max Planck Institute for Solid State Research, Heisenbergstraße 1, D-70569 Stuttgart, Germany 2Department of Quantum Chemistry, St. Petersburg University, 198504 St. Peterhof, Russia 3Institute for Solid State Physics, University of Latvia, Kengaraga Str. 8, Riga LV-1063, Latvia 4Materials and Physics Simulation Center, Beckman Institute, California Institute of Technology, MS 139-74 Pasadena, California 91125, USA Received 22 July 2005; revised manuscript received 22 September 2005; published 8 December 2005
منابع مشابه
Plane-wave Pseuclopotential Density Functional Theory periodic Slab Calculations of NO Adsorption on Co(111) Surface
Plane-wave pseudopotential Density Functional Theory (OFT) periodic slab calculations were performed usingthe giteralized gradient approximation (GHA) to investigate the adsorption of nitric oxide(NO) on the (I II)surface of Cu. Copper rface was stimulated using th P 'odic Slab Method consisting of Five atomic Layers.Four different adsorption saes (Atop. Bridge, RCP Hollow, and FCC Hollow) were...
متن کاملDFT plane wave calculations of the atomic and electronic structure of LaMnO3 (001) surface.
We present the results of ab initio DFT plane wave periodic structure calculations of the LaMnO3 (001) surface. The effects related to three different kinds of pseudopotentials, the slab thickness, magnetic ordering, and surface relaxation are studied and discussed. The antiferromagnetic surface lowest in energy (that is, the spins on Mn ions are parallel in basal plane and antiparallel from pl...
متن کاملمحاسبه سطح مشترک (111)Pb/Si با استفاده از نظریه تابعی چگالی
Work function and surface energy per unit area were calculated in the framework of density functional theory (DFT) with Linearized A ug mented Plane Wave Plus Local Orbital method in full potential for a clean symmetric slab of silicon containing two (top and bottom) surfaces. The surfaces were theoretically modeled using supercell technique by stacking a variety of silicon layers along (111)...
متن کاملEnergetic Materials at High Compression: First- Principles Density Functional Theory and Reactive Force Field Studies
We report the results of a comparative study of pentaerythritol tetranitrate (PETN) at high compression using classical reactive interatomic potential ReaxFF and first-principles density functional theory (DFT). Lattice parameters of PETN I, the ground state structure at ambient conditions, is obtained by ReaxFF and two different density functional methods (plane wave and LCAO pseudopotential m...
متن کاملStudy of elastic and piezoelectric properties of two-dimensional hexagonal III-V binary compounds: First-principles calculations
In this work, using plane wave method in the framework of density-functional theory, we calculated clamped-ion and relaxed-ion elasticity, stress and strain piezoelectric independent coefficients for seven stable combinations of honeycomb monolayers XY (X:B,Al,Ga,In ; Y:N,P,As,Sb). The coefficients calculations by two methods of density functional perturbation theory (DFPT) and finite differenc...
متن کامل