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Structural and electronic properties of the (100) surface and bulk of alkaline-earth metal oxides
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2005 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 72, no 12Article in journal (Refereed) Published
Abstract [en]

Electronic and structural properties of the (100) surfaces and bulk of MgO, CaO, SrO, and BaO have been studied using the projector augmented wave (PAW) method within the local density approximation and generalized gradient approximation. Relaxed (100) MgO shows the positive rumpling of 2.2% whereas (100) CaO, (100) SrO, and (100) BaO exhibit increasingly negative rumpling and surface contraction. (100) CaO is a border case between the two trends and the sign of the rumpling of this surface can be changed at distortion. We find that the surface structures obtained as a result of relaxation are largely determined by an increasing interaction between the cation semicore states and oxygen p states observed in the oxide series.

Place, publisher, year, edition, pages
2005. Vol. 72, no 12
Keyword [en]
total-energy calculations, augmented-wave method, atomistic simulation, mgo(001) surface, hartree-fock, basis-set, mgo, mgo(100), relaxation, solids
URN: urn:nbn:se:kth:diva-15073DOI: 10.1103/PhysRevB.72.125414ISI: 000232229400131ScopusID: 2-s2.0-29744458141OAI: diva2:333114
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Hermansson, KerstiJohansson, Börje
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