Highly tunable magnetocrystalline anisotropy energy in Fe3+-doped BaTiO3

被引：1

作者：

Barker, Bradford A. ^{[1
,2
]}

Pokhrel, Nabaraj ^{[3
]}

Hossain, Md Kamal ^{[3
]}

Inzani, Katherine ^{[4
]}

Nowadnick, Elizabeth A. ^{[1
]}

Griffin, Sinead M. ^{[5
,6
]}

机构：

[1] Univ Calif Merced, Dept Chem & Mat Engn, Merced, CA 95340 USA

[2] Florida Polytech Univ, Dept Engn Phys, Lakeland, FL 33805 USA

[3] Univ Calif Merced, Dept Phys, Merced, CA 95340 USA

[4] Univ Nottingham, Sch Chem, Nottingham NG7 2RD, England

[5] Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA

[6] Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA

来源：

PHYSICAL REVIEW B | 2024年 / 110卷 / 22期

基金：

英国工程与自然科学研究理事会; 美国国家科学基金会;

关键词：

ELECTRON-PARAMAGNETIC-RESONANCE; SUPERPOSITION MODEL ANALYSIS; SPIN-RESONANCE; SINGLE-CRYSTALS; NEUTRON-DIFFRACTION; TRANSITION; FE3+; IONS;

D O I：

10.1103/PhysRevB.110.224437

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Magnetic dopants in ferroelectric oxide host materials provide a platform for electric field control of isolated spins, facilitated by tuning of the magnetocrystalline anisotropy energy (MCAE). We present first-principles calculations of the MCAE experienced by isolated Fe3+ dopants in the tetragonal, orthorhombic, and rhombohedral phases of the prototypical ferroelectric BaTiO3. We identify an order-of-magnitude decrease in the MCAE in the rhombohedral phase relative to the tetragonal and orthorhombic phases. We explain this dramatic decrease, as well as the formation of a spin-easy plane in the tetragonal phase and spin-easy axes in the orthorhombic and rhombohedral phases, using crystal field theory arguments. Building a superposition model from crystal field theory, we show how a set of simple criteria based on crystalline environment can be used to estimate the MCAE. We suggest this as a route to rapidly screen candidate ferroelectric hosts and magnetic dopants that possess phases with spin-easy axes and maximal MCAE tunability.

引用

页数：11

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