Na and Cr co-doped BaCd2As2: A hexagonal structured diluted magnetic semiconductor with decoupled charge and spin doping

作者：Su, Linlin; Tao, Hualong^*; Wang, Lixue; Wang, Manfu; Li, Li; Cui, Yan; Tian, Xingjian; He, Ming; Song, Bo; Zhang, Zhihua^*

来源：Journal of Magnetism and Magnetic Materials, 2021, 526: 167754.

DOI：10.1016/j.jmmm.2021.167754

• Magnetic properties
• BaCd2As2
• Ferromagnetic semiconductor
• First principles

The electronic structures and magnetic properties of Na-doped, Cr-doped and (Na, Cr) co-doped BaCd2As2 by using first principle calculations. The pure BaCd2As2 shows a non-magnetic semiconductor with a bandgap about 0.5 eV. The Na-doped BaCd2As2 is still non-magnetic semiconductor, and the valence band exist a slight upward shift due to the increase of carries by introducing Na dopant. The doping of Cr atom leads to the magnetic generation of the pure BaCd2As2, which mainly comes from the Cr-3d orbitals, but the anti-ferromagnetic state of most systems plays a leading role. And the (Na, Cr) co-doped system with decoupled charge and spin doping prefers ferromagnetic state to be the ground state, and the origin of magnetism can be explained by p-d hybridization, which is due to the coupling interaction between Cr-3d and As-5p.

• 单位
  harbin inst technol; 大连交通大学