Ab initio modeling of CaTiO₃ (110) polar surfaces

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Jian-Min Zhang,¹ Jie Cui,¹ Ke-Wei Xu,² Vincent Ji,³ and Zhen-Yong Man⁴
¹College of Physics and Information Technology, Shaanxi Normal University, Xi'an 710062, Shaanxi, People's Republic of China
²State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an 710049, Shaanxi, People's Republic of China
³ICMMO/LEMHE UMR CNRS 8182, Université Paris-Sud 11, 91405 Orsay Cedex, France
⁴State Key Laboratory of High Performance Ceramics and Superfine Microstructures, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, People's Republic of China

Received 15 April 2007; revised 21 June 2007; published 20 September 2007

TheTiO, Ca, asymmetric A-type O-terminated and symmetric B-type O-terminated surfaceshave been constructed for CaTiO₃ (110) surface. The cleavage andsurface energies, surface grand potential, surface relaxation, and surface electronicstructure have been calculated for these polar terminations by usingab initio plane waves ultrasoft pseudopotential method based on generalizedgradient approximation. The results show that the favorable CaTiO₃ (110)and (001) surfaces are CaO-terminated (001) surface, A-type O-terminated (110)surface, and TiO₂-terminated (001) surface successively, in view of thesurface energy minimization. The Ca termination is stable in O-and Ca-rich environments, however, its complementary TiO termination is stablein O- and Ca-poor conditions. The A-type O termination showsa stability domain in moderate O and Ca environments. Inthe range of accessible values of Delta µ_O, only Ca andA-type O-terminated surfaces are likely to be observed. Moreover, alarge surface rumpling s of 12.10% a is found forthe TiO-terminated surface due to inward movement of Ti ionand outward movement of O ion. The surface band gapsfor the relaxed TiO and A-type O terminations are largerthan the bulk band gap; however, the values for Caand B-type O terminations are smaller.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.76.115426
DOI:	10.1103/PhysRevB.76.115426
PACS:	68.35.Bs; 68.35.Md; 68.47.Gh; 31.15.Ar 68.35.Bs Structure of clean solid surfaces (reconstruction) 68.35.Md Surface thermodynamics and surface energies of solids 68.47.Gh Oxide surfaces 31.15.Ar Ab initio calculations (atoms and molecules) YEAR: 2007
KEYWORDS:	ab initio calculations, calcium compounds, energy gap, pseudopotential methods, surface energy, surface potential, surface states, surface structure, surface topography

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