NMR Evidence for the Topologically Nontrivial Nature in a Family of Half-Heusler Compounds
KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
MetadataShow full item record
AbstractSpin-orbit coupling (SOC) is expected to partly determine the topologically nontrivial electronic structure of heavy half-Heusler ternary compounds. However, to date, attempts to experimentally observe either the strength of SOC or how it modifies the bulk band structure have been unsuccessful. By using bulk-sensitive nuclear magnetic resonance (NMR) spectroscopy combined with first-principles calculations, we reveal that 209Bi NMR isotropic shifts scale with relativity in terms of the strength of SOC and average atomic numbers, indicating strong relativistic effects on NMR parameters. According to first-principles calculations, we further claim that nuclear magnetic shieldings from relativistic p1/2 states and paramagnetic contributions from low-lying unoccupied p3/2 states are both sensitive to the details of band structures tuned by relativity, which explains why the hidden relativistic effects on band structure can be revealed by 209Bi NMR isotropic shifts in topologically nontrivial half-Heusler compounds. Used in complement to surface-sensitive methods, such as angle resolved photon electron spectroscopy and scanning tunneling spectroscopy, NMR can provide valuable information on bulk electronic states.
CitationNMR Evidence for the Topologically Nontrivial Nature in a Family of Half-Heusler Compounds 2016, 6:23172 Scientific Reports
SponsorsThis work was supported by the National Program on Key Basic Research Project (Grant No. 2012CB619405 and 2011CB012800), National Natural Science Foundation of China, NSFC (Grant Nos 51371190, 51301195 and No. 11474343), and Strategic Priority Research Program B of the Chinese Academy of Sciences under the grant No. XDB07010300.
PublisherNature Publishing Group
- Observation of a topologically non-trivial surface state in half-Heusler PtLuSb (001) thin films.
- Authors: Logan JA, Patel SJ, Harrington SD, Polley CM, Schultz BD, Balasubramanian T, Janotti A, Mikkelsen A, Palmstrøm CJ
- Issue date: 2016 Jun 27
- A simple electron counting model for half-Heusler surfaces.
- Authors: Kawasaki JK, Sharan A, Johansson LIM, Hjort M, Timm R, Thiagarajan B, Schultz BD, Mikkelsen A, Janotti A, Palmstrøm CJ
- Issue date: 2018 Jun
- Relativistic heavy-atom effects on heavy-atom nuclear shieldings.
- Authors: Lantto P, Romero RH, Gómez SS, Aucar GA, Vaara J
- Issue date: 2006 Nov 14
- Relativistic Spin-Orbit Heavy Atom on the Light Atom NMR Chemical Shifts: General Trends Across the Periodic Table Explained.
- Authors: Vícha J, Komorovsky S, Repisky M, Marek R, Straka M
- Issue date: 2018 Jun 12
- An implementation of spin-orbit coupling for band structure calculations with Gaussian basis sets: Two-dimensional topological crystals of Sb and Bi.
- Authors: Pakdel S, Pourfath M, Palacios JJ
- Issue date: 2018