2015
DOI: 10.1039/c5cp04310g
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Mechanical control of magnetism in oxygen deficient perovskite SrTiO3

Abstract: Mechanical control of magnetism in perovskite oxides is an important and promising approach in spintronics. Based on the first-principles calculations, we demonstrate that a negative pressure leads to a great enhancement of magnetic moment in deficient SrTiO3 with oxygen vacancies, whereas a positive pressure results in the gradual disappearance of magnetism. Spin charge density, Bader charge analysis and electronic density of states successfully elucidate the origin and underlying physics of the enhancement a… Show more

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Cited by 31 publications
(25 citation statements)
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“…The Co ions present more charge in the 3d orbitals and therefore less total magnetic moment as the low-spin state is favored, as corroborated by the correlation between Figure 8 and Table III. Besides, the interaction between the Fe and Co ions within the covalency framework requires the well known super-exchange interaction through the oxygens, which is also partially influenced by the 4s and 4p character of Ti when they are connected through Ti-Vo [22,23]. This suggests that the preferred low spins of Co ions, at least to the extent of the substitutional values and deficiency studied here, might be used to generate large magnetizations/u.c.…”
Section: Perovskite With δ =mentioning
confidence: 88%
“…The Co ions present more charge in the 3d orbitals and therefore less total magnetic moment as the low-spin state is favored, as corroborated by the correlation between Figure 8 and Table III. Besides, the interaction between the Fe and Co ions within the covalency framework requires the well known super-exchange interaction through the oxygens, which is also partially influenced by the 4s and 4p character of Ti when they are connected through Ti-Vo [22,23]. This suggests that the preferred low spins of Co ions, at least to the extent of the substitutional values and deficiency studied here, might be used to generate large magnetizations/u.c.…”
Section: Perovskite With δ =mentioning
confidence: 88%
“…12 The same chemical expansion mechanism should in principle disfavor anionic vacancy formation under compressive stress. In this case several calculations have been published in the last few years, but the results are diverse for different oxides: in CaMnO 3 , the calculated effect of a moderate compressive stress is al-most negligible, 15 14,19,20 It is vital the inclusion of the precise pattern of TiO 6 octahedral rotation and the actual charge of the vacancies in the calculations, to obtain reliable results. Furthermore, the presence of cationic vacancies can have a strong influence and should be taken into account, although rarely are considered jointly with V O in the calculations.…”
Section: Introductionmentioning
confidence: 99%
“…A few theoretical studies address the effect of strain on the magnetic properties in STO using DFT . In a study performed by Zhang et al, it was calculated that oxygen vacancies in STO lead to a nonzero magnetization in absence of an applied stress, consistent with experimental results .…”
Section: Stress and Strainmentioning
confidence: 68%
“…The pressure dependence of the magnetic moments in a 2 × 2 × 2 unit cell large supercell of oxygen deficient STO. Reproduced with permission . Copyright 2015, Royal Society of Chemistry.…”
Section: Stress and Strainmentioning
confidence: 99%
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