Abstract
Despite its potential for device application, the nonmagnetic Zeeman effect has only been predicted and observed in two-dimensional compounds. We demonstrate that noncentrosymmetric three-dimensional compounds can also exhibit a Zeeman-type spin splitting, allowing the splitting control by changing the growth direction of slabs formed by these compounds. We determine the required conditions for this effect: (i) noncentrosymmetric including polar and nonpolar point groups, (ii) valence band maximum or conduction band minimum in a generic k-point, i.e., non-time-reversal-invariant momentum, and (iii) zero magnetic moment. Using these conditions as filters, we perform a material screening to systematically search for these systems in the AFLOW-ICSD database. We find 20 candidates featuring the Zeeman-type effect. We also find that the spin splitting in confined systems can be controlled by an external electric field, which in turns can induce a metal–insulator transition. We believe that this work will open the way for the discovery of novel fundamental effects related to the spin polarization control.
Highlights
By combining the materials screening with high-throughput density functional theory (DFT) calculations, we have an efficient approach to predict novel Zeeman-type semiconductors
In this work we will focus on binary compounds, what leads to a total of 8360 materials, which in turn can be divided into 1326 inversion asymmetry (IA) and 7034 inversion symmetry (IS) materials
We find that for RuGe, OsSi, MoS2, WS2, and Tl2Te3 the energy above the convex Hull is less than 30 meV/ atom, which means that these materials could be synthesized
Summary
The manipulation of inversion and time-reversal (TR) symmetries have been the cornerstone of novel phenomena allowing the generation and control of spin-polarized states in crystalline materials, the principal goal of spintronics.[1,2,3,4] The TR-symmetry breaking, which is usually induced by external magnetic fields or the intrinsic magnetic order, can lead to a separation in energy of bands with opposite spin, i.e., Zeeman spin splitting.[5,6,7] In nonmagnetic compounds, the combination of the atomic-site polarity and bulk point group results in all possible structural configurations leading to intrinsic spin-polarized states.[8,9,10] For instance, in bulk inversion asymmetry (IA) materials, the spin polarization is always accompanied by a spin splitting typically referred to as either Dresselhaus[11] or Rashba effect[12,13] according to the spin-texture orientation (see Fig. 1a). The band dispersion curves related to these effects, which are represented in Fig. 1b, have been characterized by spectroscopic measurements for many surfaces and interfaces,[15,16,17,18] and can be described by a simplified Hamiltonian model,
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