期刊
PHYSICAL REVIEW B
卷 93, 期 4, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.93.045405
关键词
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资金
- Extreme Science and Engineering Discovery Environment (XSEDE) - National Science Foundation [ACI-1053575]
- DMREF Grant [NSF-1434897]
- American Chemical Society Petroleum Research Fund [54075-ND10]
- FRS-FNRS [2.5020.11]
- PRACE project TheDeNoMo
- Basque Country government, Departamento de Educacion, Universidades e Investigacion [IT-756-13]
- Spanish Ministerio de Economia e Innovacion [FIS2010-19609-C02-01, FIS2013-48286-C2-1-P]
- FEDER
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1434897] Funding Source: National Science Foundation
The electronic structure of SrTiO3 and SrHfO3 (001) surfaces with oxygen vacancies is studied by means of first-principles calculations. We reveal how oxygen vacancies within the first atomic layer of the SrTiO3 surface (i) induce a large antiferrodistortive motion of the oxygen octahedra at the surface, (ii) drive localized magnetic moments on the Ti 3d orbitals close to the vacancies, and (iii) form a two-dimensional electron gas localized within the first layers. The analysis of the spin texture of this system exhibits a splitting of the energy bands according to the Zeeman interaction, lowering of the Ti 3d(xy) level in comparison with d(xz) and d(yz), and also an in-plane precession of the spins. No Rashba-like splitting for the ground state or for the ab initio molecular dynamics trajectory at 400 K is recognized as suggested recently by A. F. Santander-Syro et al. [Nat. Mater. 13, 1085 (2014)]. Instead, a sizable Rashba-like splitting is observed when the Ti atom is replaced by a heavier Hf atom with a much larger spin-orbit interaction. However, we observe the disappearance of the magnetism and the surface two-dimensional electron gas when full structural optimization of the SrHfO3 surface is performed. Our results uncover the sensitive interplay of spin-orbit coupling, atomic relaxations, and magnetism when tuning these Sr-based perovskites.
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