Turning copper metal into a Weyl semimetal

Du, Yongping1,2; Kan, Er-jun1,2; Xu, Hu3; Savrasov, Sergey Y.4; Wan, Xiangang5,6,7

2018-06-05

10.1103/PhysRevB.97.245104

PHYSICAL REVIEW B   影响因子和分区

2469-9950

2469-9969

A search for new topological quantum systems is challenging due to the requirement of nontrivial band connectivity that leads to protected surface states of electrons. Progress in this field was primarily due to a realization of a band inversion mechanism between even and odd parity states that was proven to be very useful in both predicting many such systems and our understanding of their topological properties. Despite many proposed materials that assume the band inversion between s and p (or p/d, d/f) electrons, here, we explore a different mechanism where the occupied d states subjected to a tetrahedral crystal field produce an active t(2g) manifold behaving as a state with an effective orbital momentum equal to -1, and pushing j(eff) = 1/2 doublet at a higher energy. Via hybridization with nearest-neighbor orbitals realizable, e.g., in a zinc-blende structural environment, this allows a formation of odd parity state whose subsequent band inversion with an unoccupied s band becomes possible, prompting us to look for the compounds with Cu+1 ionic state. Chemical valence arguments coupled to a search in the materials database of zinc-blende-like lattice space groups T-d(2) (F (4) over bar 3m) lead us to systematically investigate electronic structures and topological properties of CuY (Y = F, Cl, Br, I) and CuXO (X = Li, Na, K, Rb) families of compounds. Our theoretical results show that CuF displays a behavior characteristic of an ideal Weyl semimetal with 24 Weyl nodes at the bulk Brillouin zone. We also find that other compounds, CuNaO and CuLiO, are the s-d inversion-type topological insulators. Results for their electronic structures and corresponding surfaces states are presented and discussed in the context of their topological properties.

SCI ; EI

英语

其他

NSF DMR[1411336]

Materials Science ; Physics

Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter

WOS:000434210200004

AMER PHYSICAL SOC

20191906875469

Binary alloys ; Copper ; Electronic structure ; Lithium compounds ; Quantum optics ; Rubidium compounds ; Sodium compounds ; Topology ; Yttrium alloys ; Zinc ; Zinc sulfide

Copper:544.1 ; Zinc and Alloys:546.3 ; Nonferrous Metals and Alloys excluding Alkali and Alkaline Earth Metals:549.3 ; Light/Optics:741.1 ; Inorganic Compounds:804.2 ; Combinatorial Mathematics, Includes Graph Theory, Set Theory:921.4

PHYSICS

Web of Science

1.Nanjing Univ Sci & Technol, Dept Appl Phys, Nanjing 210094, Jiangsu, Peoples R China
2.Nanjing Univ Sci & Technol, Inst Energy & Microstruct, Nanjing 210094, Jiangsu, Peoples R China
3.South Univ Sci & Technol China, Dept Phys, Shenzhen 518055, Peoples R China
4.Univ Calif Davis, Dept Phys, Davis, CA 95616 USA
5.Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China
6.Nanjing Univ, Dept Phys, Nanjing 210093, Jiangsu, Peoples R China
7.Nanjing Univ, Collaborat Innovat Ctr Adv Microstruct, Nanjing 210093, Jiangsu, Peoples R China

Du, Yongping,Kan, Er-jun,Xu, Hu,et al. Turning copper metal into a Weyl semimetal[J]. PHYSICAL REVIEW B,2018,97(24).

Du, Yongping,Kan, Er-jun,Xu, Hu,Savrasov, Sergey Y.,&Wan, Xiangang.(2018).Turning copper metal into a Weyl semimetal.PHYSICAL REVIEW B,97(24).

Du, Yongping,et al."Turning copper metal into a Weyl semimetal".PHYSICAL REVIEW B 97.24(2018).