Publisher DOI: 10.1103/PhysRevLett.116.157203
Title: Magnetism, spin texture, and in-gap states: atomic specialization at the surface of oxygen-deficient SrTiO3
Language: English
Authors: Altmeyer, Michaela 
Jeschke, Harald 
Hijano-Cubelos, Oliver 
Martins, Cyril 
Lechermann, Frank 
Koepernik, Klaus 
Santander-Syro, Andrés F. 
Rozenberg, Marcelo J. 
Valentí, Roser 
Gabay, Marc 
Issue Date: 14-Apr-2016
Publisher: APS
Source: Physical Review Letters 15 (116): 157203-1 (2016-04-14)
Journal or Series Name: Physical review letters 
Abstract (english): Motivated by recent spin- and angular-resolved photoemission (SARPES) measurements of the two-dimensional electronic states confined near the (001) surface of oxygen-deficient SrTiO3, we explore their spin structure by means of ab initio density functional theory (DFT) calculations of slabs. Relativistic nonmagnetic DFT calculations display Rashba-like spin winding with a splitting of a few meV and when surface magnetism on the Ti ions is included, bands become spin-split with an energy difference ∼100 meV at the Γ point, consistent with SARPES findings. While magnetism tends to suppress the effects of the relativistic Rashba interaction, signatures of it are still clearly visible in terms of complex spin textures. Furthermore, we observe an atomic specialization phenomenon, namely, two types of electronic contributions: one is from Ti atoms neighboring the oxygen vacancies that acquire rather large magnetic moments and mostly create in-gap states; another comes from the partly polarized t2g itinerant electrons of Ti atoms lying further away from the oxygen vacancy, which form the two-dimensional electron system and are responsible for the Rashba spin winding and the spin splitting at the Fermi surface.
ISSN: 1079-7114
Institute: Keramische Hochleistungswerkstoffe M-9 
Type: (wissenschaftlicher) Artikel
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