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APS » Journals » Phys. Rev. B » Volume 58 » Issue 12
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Phys. Rev. B 58, 8075–8078 (1998)

Relaxations of TiO2- and SrO-terminated SrTiO3 (001) surfaces

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Zhi-Qiang Li
Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan

Jia-Lin Zhu
Department of Physics, Tsinghua University, Beijing 100084, People’s Republic of China

C. Q. Wu
Department of Physics, Fudan University, Shanghai 200433, People’s Republic of China

Z. Tang and Yoshiyuki Kawazoe
Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan

Received 17 March 1998; published in the issue dated 15 September 1998

Surface relaxations and electronic structures of (001) surfaces of cubic SrTiO3 have been studied by first-principles total-energy calculations with the generalized-gradient approximation. Both TiO2-terminated (surface-I) and SrO-terminated (surface-II) surfaces are investigated and the atomic configurations have been fully relaxed. We show that both surfaces show a first-layer buckling, with oxygen ions being pulled out of the surface and a relaxation of the interlayer distances.

© 1998 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.58.8075
DOI:
10.1103/PhysRevB.58.8075
PACS:
73.20.Dx, 77.80.-e, 31.15.Ew
 
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