Off-Stoichiometry Quaternary Heusler-Like Semiconductors with Magnetism and Disorder

Ruan，Yurong1; Zhong，Ke1; Zhang，Ying1; Zhang，Fang1; Zhang，Yubo1,2; Zhang，Wenqing1,2,3

2022

10.1002/adfm.202209233

ADVANCED FUNCTIONAL MATERIALS   Impact Factor & Quartile

1616-301X

1616-3028

The theoretical finding of a large group of intrinsic off-stoichiometry quaternary Heusler-like semiconductors with mixing and tunable occupation of 4c-4d atomic sites, such as FeCoTiSb with non-integer x + y > 1 are reported. Those semiconductors are never reported before, and they radically break the well-recognized 18- (or 24-) valence electron counting (VEC) rule and the exact 4c- (or both 4c- and 4d-) atomic sites stoichiometry for the traditional quaternary half-Heusler (or full-Heusler) semiconductors. Physically, the novel semiconductors can be designed by following a d-orbital-determined compensation rule. The extra atoms fill in the tetrahedral vacancies of the half-Heusler structure, introduce symmetry-constrained d orbitals near the Fermi level, large crystal field splitting, and then form a bandgap at appropriate fractional compositions, which leads to an exact compensated electronic structure. The newly established compensation rule reveals an abundant phase space of the quaternary Heusler-like (Formula presented.) (2x + 3y = 3 for VEC = 9, 2x + 3y = 4 for VEC = 8, and 2x + 3y = 5 for VEC = 7) compounds. High-throughput screenings reveal many new FeCoYZ semiconductors, all of which possess strong disorder, weak magnetism, spin compensation, and wide composition-range tunability. The intertwined orders may either find functionalities surpassing the existing materials or give rise to new potential applications.

disorders Heusler magnetism semiconductors spintronics thermoelectrics

English

NI Journal Papers

First ; Corresponding

MATERIALS SCIENCE

2-s2.0-85139410527

Scopus

1.Department of Physics,Southern University of Science and Technology,Shenzhen,518055,China
2.Shenzhen Municipal Key-Lab for Advanced Quantum Materials and Devices,and Guangdong Provincial Key Lab for Computational Science and Materials Design,Southern University of Science and Technology,Shenzhen,518055,China
3.Department of Materials Science and Engineering,and Shenzhen Institute for Quantum Science & Engineering,Southern University of Science and Technology,Shenzhen,518055,China

Ruan，Yurong,Zhong，Ke,Zhang，Ying,et al. Off-Stoichiometry Quaternary Heusler-Like Semiconductors with Magnetism and Disorder[J]. ADVANCED FUNCTIONAL MATERIALS,2022.

Ruan，Yurong,Zhong，Ke,Zhang，Ying,Zhang，Fang,Zhang，Yubo,&Zhang，Wenqing.(2022).Off-Stoichiometry Quaternary Heusler-Like Semiconductors with Magnetism and Disorder.ADVANCED FUNCTIONAL MATERIALS.

Ruan，Yurong,et al."Off-Stoichiometry Quaternary Heusler-Like Semiconductors with Magnetism and Disorder".ADVANCED FUNCTIONAL MATERIALS (2022).