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Volumn 617, Issue , 2013, Pages 53-59

Efficient creation and convergence of surface slabs

Author keywords

Density functional calculations; Surface energy convergence; Surface slab generation; Surface slabs

Indexed keywords

ACCURATE CALCULATIONS; BRAVAIS LATTICES; BRILLOUIN ZONE INTEGRATION; FIRST-PRINCIPLES SIMULATIONS; MILLER INDICES; REFERENCE ENERGY; STRUCTURAL MODELING; SURFACES AND INTERFACES;

EID: 84883800073     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2013.05.016     Document Type: Article
Times cited : (220)

References (63)
  • 29
    • 84883799056 scopus 로고    scopus 로고
    • One would thus be unable to subtract away the bulk energy from this slab using Eq (1) if They Are Not at the Center of the Slab, There Is No Clever Reconstruction of Slab Such That the Two Surfaces Can Exhibit Identical Terminations Without Being Inconsistent Eq.(1). if One Parses the Non-symmetric Slab into Two Portions -one above the Necessary Point-symmetry and One Below, Then Performs the Symmetry Operation to Generate A Slab with Identical Top and Bottom, the Number of Atoms in the Two New Slabs Will Not Necessarily Be An Integer Multiple of the Number of Atoms in the Bulk Unit Cell
    • Even when the necessary symmetry elements exist for a given orientation, if they are not at the center of the slab, there is no clever reconstruction of slab such that the two surfaces can exhibit identical terminations without being inconsistent Eq. (1). If one parses the non-symmetric slab into two portions -one above the necessary point-symmetry and one below, then performs the symmetry operation to generate a slab with identical top and bottom, the number of atoms in the two new slabs will not necessarily be an integer multiple of the number of atoms in the bulk unit cell. One would thus be unable to subtract away the bulk energy from this slab using Eq. (1).
    • Even When the Necessary Symmetry Elements Exist for A Given Orientation


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.