Files and links (1)
SubmittedarXiv.org - Non-exclusive license to distribute, Open
Journal article
Noncentrosymmetric topological Dirac semimetals in three dimensions
PHYSICAL REVIEW B, v 103(20), 205151
27 May 2021
Abstract
Topological Dirac semimetals are a class of semimetals that host symmetry-protected Dirac points near the Fermi level, which arise due to a band inversion of the conduction and valence bands. In this work, we study the less explored class of noncentrosymmetric topological Dirac semimetals in three dimensions. We identify the noncentrosymmetric crystallographic point groups required to stabilize fourfold degenerate band crossings and derive model Hamiltonians for all distinct types of band inversions allowed by symmetry. Using these model Hamiltonians, which emphasize the physical nature of the allowed couplings, we establish the generic electronic phase diagram noncentrosymmetric Dirac semimetals and show that it generically includes phases with coexistent Weyl point nodes or Weyl line nodes. In particular, for one specific type of band inversion in sixfold symmetric systems we show that Weyl line nodes are always present. Based on first-principles calculations, we predict that BiPd2O4 is a noncentrosymmetric Dirac semimetal under 20 Gpa pressure and hosts topological type II Dirac points on the fourfold rotation axis. Furthermore, we propose that the hexagonal polar alloy LiZnSbxBi1-x realizes a Dirac semimetal with coexistent Weyl points. Interestingly, the emergence and location of the Weyl points is highly tunable and can be controlled by the alloy concentration x. More generally, our results not only establish band-inverted noncentrosymmetric systems as a broad and versatile class of topological semimetals, but also provide a framework for studying the quantum nonlinear Hall effect and nonlinear optical properties in the Dirac semimetals.
Metrics
Details
- Title
- Noncentrosymmetric topological Dirac semimetals in three dimensions
- Publication Details
- PHYSICAL REVIEW B, v 103(20), 205151
- Publisher
- AMER PHYSICAL SOC; COLLEGE PK
- Grant note
- We acknowledge the supports from the National Natural Science Foundation (Grant No. 11925408), the Ministry of Science and Technology of China (Grants No. 2016YFA0300600 and 2018YFA0305700), the Chinese Academy of Sciences (Grant No. XDB33000000), the K. C. Wong Education Foundation (Grant No. GJTD-2018-01), the Beijing Natural Science Foundation (Grant No. Z180008), and the Beijing Municipal Science and Technology Commission (Grant No. Z191100007219013). H.G. acknowledges support from the National Postdoctoral Program for Innovative Talents (Grant No. BX20190361) and Guangdong Basic and Applied Basic Research Foundation (Grant No. 2019A1515110965). The computational resource is provided by the Platform for Data-Driven Computational Materials Discovery in Songshan Lake Material Laboratory.
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Drexel University
- Web of Science ID
- WOS:000655905000001
- Scopus ID
- 2-s2.0-85107278383
- Other Identifier
- 991021860758304721
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Collaboration types
- Domestic collaboration
- International collaboration
- Web of Science research areas
- Materials Science, Multidisciplinary
- Physics, Applied
- Physics, Condensed Matter