First-principles study of electronic structure and magnetic properties of SrTi1−xMxO3 (M= Cr, Mn, Fe, Co, or Ni)

doi:10.1007/s11467-018-0807-x

Front. Phys.

2018, Vol. 13

Issue (5) : 137106 https://doi.org/10.1007/s11467-018-0807-x

RESEARCH ARTICLE

First-principles study of electronic structure and magnetic properties of SrTi_1−xM_xO₃ (M= Cr, Mn, Fe, Co, or Ni)

Xin-Long Dong^1,², Kun-Hua Zhang³(

), Ming-Xiang Xu²(

)

¹. College of Physics and Information Engineering, Shanxi Normal University, Linfen 041004, China
². Department of Physics and Key Laboratory of MEMS of the Ministry of Education, Southeast University, Nanjing 210096, China
³. ICQD, Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026, China

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Abstract

We used first-principles calculations to conduct a comparative study of the structure and the electronic and magnetic properties of SrTiO₃ doped with a transition metal (TM), namely, Cr, Mn, Fe, Co, or Ni. The calculated formation energies indicate that compared with Sr, Ti can be substituted more easily by the TM ions. The band structures show that SrTi_0.875Cr_0.125O₃ and SrTi_0.875Co_0.125O₃ are half metals, SrTi_0.875Fe_0.125O₃ is a metal, and SrTi_0.875Mn_0.125O₃ is a semiconductor. The 3d TM-doped SrTiO₃ exhibits various magnetic properties, ranging from ferromagnetism (Cr-, Fe-, and Co-doped SrTiO₃) to antiferromagnetism (Mn-doped SrTiO₃) and nonmagnetism (Ni-doped SrTiO₃). The total magnetic moments are 4.0_μB, 6.23_μB, and 2.0_μB for SrTi_0.75Cr_0.25O₃, SrTi_0.75Fe_0.25O₃, and SrTi_0.75Co_0.25O₃, respectively. Room-temperature ferromagnetism can be expected in Cr-, Fe-, and Co-doped SrTiO₃, which agrees with the experimental observations. The electronic structure calculations show that the spin polarizations of the 3d states of the TM atoms are responsible for the ferromagnetism in these compounds. The magnetism of TM-doped SrTiO₃ is explained by the hybridization between the TM-3d states and the O-2p states.

Keywords first-principles calculations SrTiO₃ electronic structure ferromagnetism

Corresponding Author(s): Kun-Hua Zhang,Ming-Xiang Xu

Issue Date: 06 July 2018

Cite this article:

Xin-Long Dong,Kun-Hua Zhang,Ming-Xiang Xu. First-principles study of electronic structure and magnetic properties of SrTi_1−xM_xO₃ (M= Cr, Mn, Fe, Co, or Ni)[J]. Front. Phys. , 2018, 13(5): 137106.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-018-0807-x
https://academic.hep.com.cn/fop/EN/Y2018/V13/I5/137106

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