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- ItemThe Weak 3D Topological Insulator Bi12Rh3Sn3I9(Weinheim : Wiley-VCH, 2020) Lê Anh, Mai; Kaiser, Martin; Ghimire, Madhav Prasad; Richter, Manuel; Koepernik, Klaus; Gruschwitz, Markus; Tegenkamp, Christoph; Doert, Thomas; Ruck, MichaelTopological insulators (TIs) gained high interest due to their protected electronic surface states that allow dissipation-free electron and information transport. In consequence, TIs are recommended as materials for spintronics and quantum computing. Yet, the number of well-characterized TIs is rather limited. To contribute to this field of research, we focused on new bismuth-based subiodides and recently succeeded in synthesizing a new compound Bi12Rh3Sn3I9, which is structurally closely related to Bi14Rh3I9 – a stable, layered material. In fact, Bi14Rh3I9 is the first experimentally supported weak 3D TI. Both structures are composed of well-defined intermetallic layers of ∞2[(Bi4Rh)3I]2+ with topologically protected electronic edge-states. The fundamental difference between Bi14Rh3I9 and Bi12Rh3Sn3I9 lies in the composition and the arrangement of the anionic spacer. While the intermetallic 2D TI layers in Bi14Rh3I9 are isolated by ∞1[Bi2I8]2− chains, the isoelectronic substitution of bismuth(III) with tin(II) leads to ∞2[Sn3I8]2− layers as anionic spacers. First transport experiments support the 2D character of this material class and revealed metallic conductivity. © 2020 The Authors. Published by Wiley-VCH GmbH
- ItemAccuracy and Precision in Electronic Structure Computation: Wien2k and FPLO(Basel : MDPI, 2022) Richter, Manuel; Kim, Seo-Jin; Koepernik, Klaus; Rosner, Helge; Möbius, ArnulfElectronic structure calculations in the framework of density functional theory are based on complex numerical codes which are used in a multitude of applications. Frequently, existing experimental information is used as a gauge for the reliability of such codes. However, their results depend both on the chosen exchange-correlation energy functional and on the specific numerical implementation of the Kohn-Sham equations. The only way to disentangle these two items is a direct comparison of two or more electronic structure codes. Here, we address the achievable numerical accuracy and numerical precision in the total energy computation of the two all-electron density-functional codes Wien2k and FPLO. Both codes are based on almost independent numerical implementations and largely differ in the representation of the Bloch wave function. Thus, it is a highly encouraging result that the total energy data obtained with both codes agree within less than 10−6. We here relate the term numerical accuracy to the value of the total energy E, while the term numerical precision is related to the numerical noise of E as observed in total energy derivatives. We find that Wien2k achieves a slightly higher accuracy than FPLO at the price of a larger numerical effort. Further, we demonstrate that the FPLO code shows somewhat higher precision, i.e., less numerical noise in E than Wien2k, which is useful for the evaluation of physical properties based on derivatives of E.
- ItemSpin Nernst effect in a p-band semimetal InBi(Bristol : IOP Publishing, 2020) Zhang, Yang; Xu, Qiunan; Koepernik, Klaus; Fu, Chenguang; Gooth, Johannes; van den Brink, Jeroen; Felser, Claudia; Sun, YanSince spin currents can be generated, detected, and manipulated via the spin Hall effect (SHE), the design of strong SHE materials has become a focus in the field of spintronics. Because of the recent experimental progress also the spin Nernst effect (SNE), the thermoelectrical counterpart of the SHE, has attracted much interest. Empirically strong SHEs and SNEs are associated with d-band compounds, such as transition metals and their alloys—the largest spin Hall conductivity (SHC) in a p-band material is $\sim 450\left(\hslash /e\right){\left({\Omega}\enspace \mathrm{c}\mathrm{m}\right)}^{-1}$ for a Bi–Sb alloy, which is only about a fifth of platinum. This raises the question whether either the SHE and SNE are naturally suppressed in p-bands compounds, or favourable p-band systems were just not identified yet. Here we consider the p-band semimetal InBi, and predict it has a record SHC ${\sigma }_{xy}^{z}\approx 1100\enspace \left(\hslash /e\right){\left({\Omega}\enspace \mathrm{c}\mathrm{m}\right)}^{-1}$ which is due to the presence of nodal lines in its band structure. Also the spin-Nernst conductivity ${\alpha }_{zx}^{y}\approx 1.2\enspace \left(\hslash /e\right)\left(A/m\cdot K\right)$ is very large, but our analysis shows its origin is different as the maximum appears in a different tensor element compared to that in SHC. This insight gained on InBi provides guiding principles to obtain a strong SHE and SNE in p-band materials and establishes a more comprehensive understanding of the relationship between the SHE and SNE.
- ItemDifferent types of spin currents in the comprehensive materials database of nonmagnetic spin Hall effect(London : Nature Publ. Group, 2021) Zhang, Yang; Xu, Qiunan; Koepernik, Klaus; Rezaev, Roman; Janson, Oleg; Železný, Jakub; Jungwirth, Tomáš; Felser, Claudia; van den Brink, Jeroen; Sun, YanSpin Hall effect (SHE) has its special position in spintronics. To gain new insight into SHE and to identify materials with substantial spin Hall conductivity (SHC), we performed high-precision high-throughput ab initio calculations of the intrinsic SHC for over 20,000 nonmagnetic crystals. The calculations revealed a strong relationship between the magnitude of the SHC and the crystalline symmetry, where a large SHC is typically associated with mirror symmetry-protected nodal line band structures. This database includes 11 materials with an SHC comparable to or even larger than that of Pt. Materials with different types of spin currents were additionally identified. Furthermore, we found that different types of spin current can be obtained by rotating applied electrical fields. This improves our understanding and is expected to facilitate the design of new types of spin-orbitronic devices.
- ItemSixfold fermion near the Fermi level in cubic PtBi2(Amsterdam : SciPost Foundation, 2021) Thirupathaiah, Setti; Kushnirenko, Yevhen; Koepernik, Klaus; Piening, Boy Roman; Büchner, Bernd; Aswartham, Saicharan; van den Brink, Jeroen; Borisenko, Sergey; Fulga, Ion CosmaWe show that the cubic compound PtBi2, is a topological semimetal hosting a sixfold band touching point in close proximity to the Fermi level. Using angle-resolved photoemission spectroscopy, we map the bandstructure of the system, which is in good agreement with results from density functional theory. Further, by employing a low energy effective Hamiltonian valid close to the crossing point, we study the effect of a magnetic field on the sixfold fermion. The latter splits into a total of twenty Weyl cones for a Zeeman field oriented in the diagonal, [111] direction. Our results mark cubic PtBi2, as an ideal candidate to study the transport properties of gapless topological systems beyond Dirac and Weyl semimetals.