XFe4Ge2(X=Y,Lu) and Mn3Pt : Filling-enforced magnetic topological metals

Wang, Di; Tang, Feng; Po, Hoi Chun; Vishwanath, Ashvin; Wan, Xiangang

doi:10.1103/PhysRevB.101.115122

$X {Fe}_{4} {Ge}_{2} (X = Y, Lu)$ and ${Mn}_{3} Pt$ : Filling-enforced magnetic topological metals

Journal Article · Fri Mar 13 00:00:00 EDT 2020 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.101.115122· OSTI ID:1767745

Wang, Di ^[1]; Tang, Feng ^[2]; Po, Hoi Chun ^[3]; Vishwanath, Ashvin ^[4]; ^[2]

Nanjing Univ. (China); OSTI
Nanjing Univ. (China)
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Harvard Univ., Cambridge, MA (United States)

Magnetism, coupled with nontrivial band topology, can bring about many interesting and exotic phenomena, so that magnetic topological materials have attracted persistent research interest. However, compared with nonmagnetic topological materials (TMs), the magnetic TMs are less studied, since their magnetic structures and topological phase transitions are usually complex and the first-principles predictions are usually sensitive on the effect of Coulomb interaction. Here we present a comprehensive investigation of XFe₄Ge₂ (X = Y, Lu) and Mn₃Pt, and find these materials to be filling-enforced magnetic topological metals. Our first-principles calculations show that XFe₄Ge₂ (X = Y, Lu) host Dirac points near the Fermi level at high symmetry point S. These Dirac points are protected by $$\text{P}\mathcal{T}$$ symmetry ($$\text{P}$$ and $$\mathcal{T}$$ are inversion and time-reversal transformations, respectively) and a twofold screw rotation symmetry. Moreover, through breaking $$\text{P}\mathcal{T}$$ symmetry, the Dirac points would split into Weyl nodes. Mn₃Pt is found to host fourfold degenerate band crossings in the whole high symmetry path of A – Z . We also utilize the GGA + U scheme to take into account the effect of Coulomb repulsion and find that the filling-enforced topological properties are naturally insensitive on U .

View Accepted Manuscript (DOE)

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States); Energy Frontier Research Centers (EFRC) (United States). Center for the Advancement of Topological Semimetals (CATS); Iowa State Univ., Ames, IA (United States)

Sponsoring Organization:: Croucher Foundation; National Key R&D Program of China; National Natural Science Foundation of China (NSFC); Tencent Foundation; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1767745

Alternate ID(s):: OSTI ID: 1604513

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 11 Vol. 101; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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$X {Fe}_{4} {Ge}_{2} (X = Y, Lu)$ and ${Mn}_{3} Pt$ : Filling-enforced magnetic topological metals