Observation of a remarkable reduction of correlation effects in BaCr2As2 by ARPES.

The superconducting phase in iron-based high-[Formula: see text] superconductors (FeSC), as in other unconventional superconductors such as the cuprates, neighbors a magnetically ordered one in the phase diagram. This proximity hints at the importance of electron correlation effects in these materials, and Hund's exchange interaction has been suggested to be the dominant correlation effect in FeSCs because of their multiband nature. By this reasoning, correlation should be strongest for materials closest to a half-filled [Formula: see text] electron shell (Mn compounds, hole-doped FeSCs) and decrease for systems with both higher (electron-doped FeSCs) and lower (Cr-pnictides) [Formula: see text] counts. Here we address the strength of correlation effects in nonsuperconducting antiferromagnetic BaCr2As2 by means of angle-resolved photoemission spectroscopy (ARPES) and first-principles calculations. This combination provides us with two handles on the strength of correlation: First, a comparison of the experimental and calculated effective masses yields the correlation-induced mass renormalization. In addition, the lifetime broadening of the experimentally observed dispersions provides another measure of the correlation strength. Both approaches reveal a reduction of electron correlation in BaCr2As2 with respect to systems with a [Formula: see text] count closer to five. Our results thereby support the theoretical predictions that Hund's exchange interaction is important in these materials.

Compensated Ferrimagnetic Tetragonal Heusler Thin Films for Antiferromagnetic Spintronics.

Fully compensated ferrimagnets with tetragonal crystal structure have the potential for large spin-polarization and strong out-of-plane magnetic anisotropy; hence, they are ideal candidates for high-density-memory applications. Tetragonal Heusler thin films with compensated magnetic state are realized by substitution of Pt in Mn3-x Ptx Ga. Furthermore, the bilayer formed from compensated/uncompensated Mn-Pt-Ga layers is utilized to accomplish exchange bias up to room temperature.

Large Magnetization and Reversible Magnetocaloric Effect at the Second-Order Magnetic Transition in Heusler Materials.

In contrast to rare-earth-based materials, cheaper and more environmentally friendly candidates for cooling applications are found within the family of Ni-Mn Heusler alloys. Initial interest in these materials is focused on the first-order magnetostructural transitions. However, large hysteresis makes a magnetocaloric cycle irreversible. Alternatively, here it is shown how the Heusler family can be used to optimize reversible second-order magnetic phase transitions for magnetocaloric applications.

Design of compensated ferrimagnetic Heusler alloys for giant tunable exchange bias.

Rational material design can accelerate the discovery of materials with improved functionalities. This approach can be implemented in Heusler compounds with tunable magnetic sublattices to demonstrate unprecedented magnetic properties. Here, we have designed a family of Heusler alloys with a compensated ferrimagnetic state. In the vicinity of the compensation composition in Mn-Pt-Ga, a giant exchange bias (EB) of more than 3 T and a large coercivity are established. The large exchange anisotropy originates from the exchange interaction between the compensated host and ferrimagnetic clusters that arise from intrinsic anti-site disorder. Our design approach is also demonstrated on a second material with a magnetic transition above room temperature, Mn-Fe-Ga, exemplifying the universality of the concept and the feasibility of room-temperature applications. These findings may lead to the development of magneto-electronic devices and rare-earth-free exchange-biased hard magnets, where the second quadrant magnetization can be stabilized by the exchange bias.

Design scheme of new tetragonal Heusler compounds for spin-transfer torque applications and its experimental realization.

Band Jahn-Teller type structural instabilities of cubic Mn(2)YZ Heusler compounds causing tetragonal distortions can be predicted by ab initio band-structure calculations. This allows for identification of new Heusler materials with tunable magnetic and structural properties that can satisfy the demands for spintronic applications, such as in spin-transfer torque-based devices.

Topological insulators from a chemist's perspective.

Heavy stuff: Topological insulators are formed of heavy atoms and host special surface or edge states. The electronic structure is characterized by a Dirac cone within a bulk band gap (see picture) that is generated by strong spin-orbit coupling. A chemist's perspective in terms of bonds, bands, symmetry, and nuclear charge is provided.

Quaternary Heusler compounds Co(2-x)Rh(x)MnZ (Z = Ga, Sn, Sb): crystal structure, electronic structure, and magnetic properties.

Within the huge family of Heusler compounds only a few quaternary derivatives are known that crystallize in the F43m space group. In this work, the yet unreported compounds CoRhMnZ (Z = Ga, Sn, Sb) and the alloy Co(0.5)Rh(1.5)MnSb were investigated in detail by experimental techniques and theoretical methods. The ab initio calculations predict the CoRhMnZ compounds to be half-metallic ferromagnets or to be close to the half-metallic ferromagnetic state. Calculations of the elastic constants show that the cubic structure is stable in compounds containing Mn. Both calculations and experiment reveal that Mn cannot be exchanged by Fe (CoRhFeGa). The low temperature magnetization of the compounds is in the range of 3.4-5.5 µ(B) depending on the composition. The best agreement between experiment and calculation has been achieved for CoRhMnSn (5 µ(B)). The other compounds are also cubic but tend to anti-site disorder. Compared to Co(2)MnSn it is interesting to note that the magnetic properties and half-metallicity are preserved when replacing one of the 'magnetic' Co atoms by a 'non-magnetic' Rh atom. This allows us to increase the spin-orbit interaction at one of the lattice sites while keeping the properties as a precondition for applications and physical effects relying on a large spin-orbit interaction. The Curie temperatures were determined from measurements in induction fields of up to 1 T by applying molecular field fits respecting the applied field. The highest Curie temperature was found for CoRhMnSn (620 K) that makes it, together with the other well defined properties, attractive for above room temperature spintronic applications.

Efficient spin injector scheme based on Heusler materials.

We present a rational design scheme intended to provide stable high spin polarization at the interfaces of the magnetoresistive junctions by fulfilling the criteria of structural and chemical compatibilities at the interface. This can be realized by joining the semiconducting and half-metallic Heusler materials with similar structures. The present first-principles calculations verify that the interface remains half-metallic if the nearest interface layers effectively form a stable Heusler material with the properties intermediately between the surrounding bulk parts. This leads to a simple rule for selecting the proper combinations.

Topological insulators in ternary compounds with a honeycomb lattice.

We investigate a new class of ternary materials such as LiAuSe and KHgSb with a honeycomb structure in Au-Se and Hg-Sb layers. We demonstrate the band inversion in these materials similar to HgTe, which is a strong precondition for existence of the topological surface states. In contrast with graphene, these materials exhibit strong spin-orbit coupling and a small direct band gap at the Γ point. Since these materials are centrosymmetric, it is straightforward to determine the parity of their wave functions, and hence their topological character. Surprisingly, the compound with strong spin-orbit coupling (KHgSb) is trivial, whereas LiAuSe is found to be a topological insulator.

The role of correlations in the high-pressure phase of FeSe.

This study addresses the structural and electronic properties of the NiAs- and MnP-type phases dominating in FeSe at high pressures. The analysis is performed using first-principle band structure calculations within the framework of the B3LYP hybrid exchange-correlation functional. Based on the volume-pressure relation deduced from the available experimental data, we optimize the form and internal coordinates of the unit cell, which agree reasonably well with experiment. In particular, the present calculations resolve the structural NiAs-MnP phase transition which occurs at about 10 GPa. Both structures are found to be semiconducting at low pressures and metallizing at about 80-90 GPa. Using the complementary LDA + U approach the semiconducting state can be explained as the result of the strong local correlations within the Fe d-shell.

Tunable multifunctional topological insulators in ternary Heusler compounds.

Recently the quantum spin Hall effect was theoretically predicted and experimentally realized in quantum wells based on the binary semiconductor HgTe (refs 1-3). The quantum spin Hall state and topological insulators are new states of quantum matter interesting for both fundamental condensed-matter physics and material science. Many Heusler compounds with C1(b) structure are ternary semiconductors that are structurally and electronically related to the binary semiconductors. The diversity of Heusler materials opens wide possibilities for tuning the bandgap and setting the desired band inversion by choosing compounds with appropriate hybridization strength (by the lattice parameter) and magnitude of spin-orbit coupling (by the atomic charge). Based on first-principle calculations we demonstrate that around 50 Heusler compounds show band inversion similar to that of HgTe. The topological state in these zero-gap semiconductors can be created by applying strain or by designing an appropriate quantum-well structure, similar to the case of HgTe. Many of these ternary zero-gap semiconductors (LnAuPb, LnPdBi, LnPtSb and LnPtBi) contain the rare-earth element Ln, which can realize additional properties ranging from superconductivity (for example LaPtBi; ref. 12) to magnetism (for example GdPtBi; ref. 13) and heavy fermion behaviour (for example YbPtBi; ref. 14). These properties can open new research directions in realizing the quantized anomalous Hall effect and topological superconductors.