Large magnetic anisotropy and strain induced enhancement of magnetic anisotropy in monolayer TaTe2

• Published in: Physical chemistry chemical physics : PCCP 2017-09, Vol.19 (35), p.24341-24347
• Main Authors: Zhang, Jianmin, Yang, Baishun, Zheng, Huiling, Han, Xiufeng, Yan, Yu
• Format: Article
• Language: English
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/c7cp04445c

Monolayer TaTe 2 holds great potential for the realization of large magnetocrystalline anisotropy due to strong spin-orbit coupling (SOC) interactions of Ta. Here, we systematically investigate the electronic structure, magnetism and magnetocrystalline anisotropy of monolayer TaTe 2 under different strains by means of first-principles calculations. The results show that monolayer TaTe 2 is a ferromagnetic metal and exhibits a large in-plane magnetic anisotropy energy (MAE) of −11.38 meV per TaTe 2 . It is worth noting that the magnetic moment, magnetic coupling and magnetic anisotropy of monolayer TaTe 2 are significantly enhanced by strain. In particular, when tensile strain increases from 0% to 8%, the MAE of monolayer TaTe 2 greatly increases from −11.38 to −15.14 meV per TaTe 2 . By analyzing the density of states and the contribution to magnetocrystalline anisotropy (MCA) from the SOC interaction between two d orbitals of Ta atoms based on second-order perturbation theory, it is concluded that a large MAE of monolayer TaTe 2 is mainly contributed by the SOC interaction between opposite spin d xy and d x 2 − y 2 orbitals of Ta atoms and the significant increase of the negative contribution to MCA from the SOC interaction between opposite spin d xy and d x 2 − y 2 orbitals under strain is the reason why the MAE of monolayer TaTe 2 is significantly enhanced by strain. Our results indicate that monolayer TaTe 2 is a promising candidate suitable for applications in magnetic storage devices. MAE of monolayer TaTe 2 under different strains ranges from 0% to 10%.