First-principles study of electronic structure and magnetism in SrO crystal contained cation defects

• Published in: Journal of magnetism and magnetic materials Vol. 522; p. 167524
• Main Authors: Sun, Ru-xi, Liu, Ting-yu, Wu, Kai-li, Shi, Chun-yu, Song, Jia-mei
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.03.2021
• Subjects: Cation defects; GGA + U method; Magnetism; Strontium oxide; Structure; GGA + U method; Magnetism; Structure; Cation defects; Strontium oxide
• ISSN: 0304-8853
• DOI: 10.1016/j.jmmm.2020.167524

•GGA+U are used to calculate the electronic and magnetic properties of SrO contained with cation vacancies.•Both the neutral Sr vacancy and singly charged Sr vacancy can lead to half-metallicity at the Fermi level and introduce magnetic moment to SrO crystal.•The ferromagnetic (FM) state configuration is more stable than anti-ferromagnetic (AFM) states.•The magnetic moment is mainly originating from the spin polarization of the partially occupied O 2p states nearest surrounding Sr vacancies. The electronic and magnetic properties of SrO contained with cation vacancies have been studied with first-principles methods within density functional theory. We investigate three charge states (0, −1, −2) of Sr vacancies and the calculated results demonstrate that both the neutral Sr vacancy (VSr×) and singly charged Sr vacancy (V′Sr) can lead to half-metallicity at the Fermi level and introduce magnetic moment to SrO crystal. The neutral Sr vacancy VSr× has a magnetic moment of 1.85μB and the singly charged V′Sr has a magnetic moment of 0.97μB. Different with the open-shell structure(VSr×,V′Sr), the close shell V″Sr defect does not carry a magnetic moment and the total magnetic moment is equal to zero. Furthermore, results also demonstrate that the magnetic moment is mainly originating from the spin polarization of the partially occupied O 2p states nearest surrounding Sr vacancies.