Formation and tuning of 2D electron gas in perovskite heterostructures

Oxide interfaces provide very intriguing phenomena, in particular a 2D electron gas (2DEG) emerging between robustly insulating perovskites. The 2DEG was detected in 2004 beneath polar LaAlO3 (LAO) epitaxially grown on TiO2-terminated SrTiO3 (001) (STO). Herein, recent first-principles studies of 2DEGs are reviewed. Using a Green function method, the family of the polar/nonpolar (001) interfaces: LAO/STO, LaFeO3/STO, and STO/KTaO3 is computed. In the context of 2DEG, one of two insulating perovskites, at least, must be polar. The effect of a polar/polar interface is modeled for LAO/KTaO3(001) and also for the (110) and (111) interfaces of LAO/STO. Starting from the defectless superlattice with its two differently terminated interfaces, we demonstrate that the 2DEG and 2D hole gas appear there, respectively, due to the presence of excessive electrons or holes. 2DEG is evaluated by its layer-resolved density profile along [001], as well as the Fermi surface cross sections and effective masses, which are directly related to the transport properties. The effects of intermixed cations, their vacancies, and oxygen vacancies at each interface of LAO/STO are calculated. Finally, we show how to tune reversibly the 2DEG by changing the electronic balance at the LAO surface that mimics the effect of ionic liquid gating

Thickness-dependent Ru exchange spring at La_0.7Sr_0.3MnO₃–SrRuO₃ interface

The conducting oxide ferromagnets SrRuO3 (SRO) and LaSr0.3MnO3 (LSMO) form a Ru exchange spring at a coherent low‐interdiffusion interface grown on TiO2‐terminated SrTiO3(STO)(001) substrates as SRO(d)/LSMO/STO(001) bilayers. Field‐ and temperature‐dependent magnetization data with systematically varied thickness d of SRO from 7 to 18 unit cells (uc) indicate a thickness of 10–14 uc of the exchange spring which governs magnetic switching and causes thickness‐dependent field‐cooling effects. Mn L3 edge X‐ray magnetic circular dichroism (XMCD) data reveal the dominating in‐plane orientation of interfacial spins. In low magnetic fields, noncoplanar, topologically nontrivial spin textures arise and can be switched, driven by the Zeeman energy of the LSMO layer

Structure and magnetism of EuS on Bi₂Se₃(0001)

The rocksalt-type ferromagnetic (FM) insulator EuS (bulk TC = 17 K) grown on Bi2Se3 with well-matched (111) plane of the film and (0001) plane of the substrate is studied. The system may feature magnetic proximity effect breaking the time-reversal symmetry and opening a bandgap in the metallic topologically protected surface state of Bi2Se3. The experimental X-ray diffraction studies are combined with ab initio calculations to resolve contradictory results concerning the enhancement of the TC up to 300 K and the degree of induced magnetization in the system. It is concluded that previous studies relied on idealized and unconfirmed structure models. Herein, it is shown by surface X-ray diffraction (SXRD) with ab initio calculations that a two double layer-thick EuS film grows with a sharp interface and without chemical intermixing in a single domain state in an FCC-type stacking on the Bi2Se3(0001) surface in which the topmost layer is metallic, thereby lifting polarity. A large pz-orbital-derived top-layer sulfur magnetic moment of 0.6 μB is found, whereas for europium, μEu = 6.9 μB throughout the film is found. No magnetization within the first Bi2Se3 quintuple layer is found. The calculation of the exchange parameters Jij indicates a complex FM and antiferromagnetic ordering between europium and sulfur with a maximum Néel temperature of 226 K

Correlations, disorder, and multi-magnon processes in terahertz spin dynamics of magnetic nanostructures: A first-principles investigation

Understanding the profound impact of correlation effects and crystal imperfections is essential for an accurate description of solids. Here we study the role of correlation, disorder, and multi-magnon processes in THz magnons. Our findings reveal that a significant part of the electron self-energy, which goes beyond the adiabatic local spin density approximation, arises from the interaction between electrons and a virtual magnon gas. This interaction leads to a substantial modification of the exchange splitting and a renormalization of magnon energies, in agreement with the experimental data. We establish a quantitative hierarchy of magnon relaxation processes based on first principles

Exchange interaction and its tuning in magnetic binary chalcogenides

Using a first-principles Green's function approach we study magnetic properties of the magnetic binary chalcogenides Bi2Te3, Bi2Se3, and Sb2Te3. The magnetic coupling between transition-metal impurities is long-range, extends beyond a quintuple layer, and decreases with increasing number of d electrons per 3d atom. We find two main mechanisms for the magnetic interaction in these materials: the indirect exchange interaction mediated by free carriers and the indirect interaction between magnetic moments via chalcogen atoms. The calculated Curie temperatures of these systems are in good agreement with available experimental data. Our results provide deep insight into magnetic interactions in magnetic binary chalcogenides and open a way to design new materials for promising applications

Ab initio design of quaternary Heusler compounds for reconfigurable magnetic tunnel diodes and transistors

Reconfigurable magnetic tunnel diodes and transistors are a new concept in spintronics. The realization of such a device requires the use of materials with unique spin-dependent electronic properties such as half-metallic magnets (HMMs) and spin-gapless semiconductors (SGSs). Quaternary Heusler compounds offer a unique platform to design within the same family of compounds HMMs and SGSs with similar lattice constants to make coherent growth of the consecutive spacers of the device possible. Employing state-of-the-art first-principles calculations, we scan the quaternary Heusler compounds and identify suitable candidates for these spintronic devices combining the desirable properties: (i) HMMs with sizable energy gap or SGSs with spin gaps both below and above the Fermi level, (ii) high Curie temperature, (iii) convex hull energy distance less than 0.20 eV, and (iv) negative formation energies. Our results pave the way for the experimental realization of the proposed magnetic tunnel diodes and transistors.Comment: 13 pages, 9 figure