Jilili J, Cossu F, Schwingenschlögl U
KAUST, PSE Division, Thuwal 23955-6900, Kingdom of Saudi Arabia.
Sci Rep. 2015 Sep 1;5:13762. doi: 10.1038/srep13762.
We investigate the thickness dependence of the structural, electronic, and magnetic properties of (LaMnO3)n/(SrTiO3)m (n, m = 2, 4, 6, 8) superlattices using density functional theory. The electronic structure turns out to be highly sensitive to the onsite Coulomb interaction. In contrast to bulk SrTiO3, strongly distorted O octahedra are observed in the SrTiO3 layers with a systematic off centering of the Ti atoms. The systems favour ferromagnetic spin ordering rather than the antiferromagnetic spin ordering of bulk LaMnO3 and all show half-metallicity, while a systematic reduction of the minority spin band gaps as a function of the LaMnO3 and SrTiO3 layer thicknesses originates from modifications of the Ti dxy states.
我们使用密度泛函理论研究了(LaMnO3)n/(SrTiO3)m(n, m = 2, 4, 6, 8)超晶格的结构、电子和磁性性质对厚度的依赖性。结果表明,电子结构对在位库仑相互作用高度敏感。与块状SrTiO3不同,在SrTiO3层中观察到强烈扭曲的O八面体,且Ti原子有系统地偏离中心。这些体系倾向于铁磁自旋序,而非块状LaMnO3的反铁磁自旋序,并且都表现出半金属性,而少数自旋带隙随LaMnO3和SrTiO3层厚度的系统减小源于Ti dxy态的改变。