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S. Chadov

Publications and source records attributed to S. Chadov.

17 recordsLinked to original sources
arXiv2017

Stability of Weyl points in magnetic half-metallic Heusler compounds

We employ {\it ab-initio} fully-relativistic electronic structure calculations to study the stability of the Weyl points in the momentum space within the class of the half-metallic ferromagnetic full Heusler materials, by focusing on Co$_2$TiAl as a well-established prototype compound. Here we show that both the number of the Weyl points together with their $k$-space coordinates can be controlled by the orientation of the magnetization. This alternative degree of freedom, which is absent in other topological materials (e.g. in Weyl semimetals), introduces novel functionalities, specific for the class of half-metallic ferromagnets. Of special interest are Weyl points which are preserved irrespectively of any arbitrary rotation of the magnetization axis.

cond-mat.mtrl-sci↗
arXiv2016

Room temperature tetragonal noncollinear antiferromagnet Pt$_2$MnGa

Here we present the tetragonal stoichiometric Heusler compound Pt$_2$MnGa with the noncollinear AFM order stable up to 350 K. It is resolved by the neutron diffraction as a helical spiral propagating along the tetragonal axis. Ab-initio calculations suggest a pure exchange origin of the spiral and explain its helical character being stabilized by a large basal plane magnetocrystalline anisotropy (MCA). Together with the inversion-symmetric crystal structure, this provides a bi-stability of a spiral with respect to the right- and left-handed magnetic helices. Despite the large MCA, the long period of a helix might greatly facilitate the switch of the helicity by the precessional reorientation, suggesting Pt$_2$MnGa as a potential candidate for the vector-helicity based non-volatile magnetic memory.

cond-mat.mtrl-sci↗
arXiv2015

Resonant impurity states in chemically disordered half-Heusler Dirac semimetals

We address the electron transport characteristics in bulk half-Heusler alloys with their compositions tuned to the borderline between topologically nontrivial semi-metallic and trivial semiconducting phases. The precise first-principles calculations based on the coherent potential approximation (CPA) reveal that all the studied systems exhibit sets of dispersionless impurity-like resonant levels, with one of them being located right at the Dirac point. By means of the Kubo formalism we reveal that the residual conductivity of these alloys is strongly suppressed by impurity scattering, whereas the spin Hall conductivity exhibits a large value which is comparable to that of Pt, thereby leading to divergent spin Hall angles.

cond-mat.mtrl-sci↗
arXiv2015

Large ground state magnetic moment and magnetocaloric effect in Ni2Mn1.4In0.6

A large conventional magnetocaloric effect at the second order magnetic transition in cubic Ni2Mn1.4In0.6 Heusler alloy is reported. The isothermal magnetization at 2K shows a huge ground state magnetic moment of about 6.17 μB/f.u. The theoretical calculations show that the origin of the large magnetic moment in cubic Ni2Mn1.4In0.6 results from the strong ferromagnetic interaction between Mn- Ni and Mn-Mn sublattices. The experimental magnetic moment is in excellent agreement with the moment calculated from the theory. The large magnetic moment gives rise to considerably high adiabatic temperature and entropy changes at the magnetic transition. The present study opens up the possibility to explore cubic Heusler alloys for magnetocaloric applications.

cond-mat.mtrl-sci↗
arXiv2015

Monitoring surface resonances on Co2MnSi(100) by spin-resolved photoelectron spectroscopy

The magnitude of the spin polarization at the Fermi level of ferromagnetic materials at room temperature is a key property for spintronics. Investigating the Heusler compound Co$_2$MnSi a value of 93$\%$ for the spin polarization has been observed at room temperature, where the high spin polarization is related to a stable surface resonance in the majority band extending deep into the bulk. In particular, we identified in our spectroscopical analysis that this surface resonance is embedded in the bulk continuum with a strong coupling to the majority bulk states. The resonance behaves very bulk-like, as it extends over the first six atomic layers of the corresponding (001)-surface. Our study includes experimental investigations, where the bulk electronic structure as well as surface-related features have been investigated using spin-resolved photoelectron spectroscopy (SR-UPS) and for a larger probing depth spin-integrated high energy x-ray photoemission spectroscopy (HAXPES). The results are interpreted in comparison with first-principles band structure and photoemission calculations which consider all relativistic, surface and high-energy effects properly.

cond-mat.mtrl-sci↗
arXiv2014

Large Noncollinearity and Spin Reorientation in the Novel Mn2RhSn Heusler Magnet

Noncollinear magnets provide essential ingredients for the next generation memory technology. It is a new prospect for the Heusler materials, already well known due to the diverse range of other fundamental characteristics. Here, we present a combined experimental and theoretical study of novel noncollinear tetragonal Mn2RhSn Heusler material exhibiting unusually strong canting of its magnetic sublattices. It undergoes a spin-reorientation transition, induced by a temperature change and suppressed by an external magnetic field. Because of the presence of Dzyaloshinskii-Moriya exchange and magnetic anisotropy, Mn2RhSn is suggested to be a promising candidate for realizing the Skyrmion state in the Heusler family.

cond-mat.mtrl-sci↗
arXiv2013

Large resistivity change and phase transition in LiMnAs

Antiferromagnetic semiconductors are new alternative materials for spintronic applications and spin valves. In this work, we report a detailed investigation of two antiferromagnetic semiconductors AMnAs (A = Li, LaO), which are isostructural to the well-known LiFeAs and LaOFeAs superconductors. Here we present a comparison between the structural, magnetic, and electronic properties of LiMnAs, LaOMnAs and related materials. Interestingly, both LiMnAs and LaOMnAs show a variation in resistivity with more than five orders of magnitude, making them particularly suitable for use in future electronic devices. From neutron and X-ray diffraction measurements on LiMnAs we have observed a magnetic phase transition corresponding to the Neel temperature of 373.8 K, and a structural transition from the tetragonal to the cubic phase at 768 K. These experimental results are supported by density functional theory (DFT) calculations.

cond-mat.mtrl-sci↗
arXiv2013

Large zero-field cooled exchange-bias in bulk Mn2PtGa

We report a large exchange-bias (EB) effect after zero-field cooling the new tetragonal Heusler compound Mn2PtGa from the paramagnetic state. The first-principle calculation and the magnetic measurements reveal that Mn2PtGa orders ferrimagnetically with some ferromagnetic (FM) inclusions. We show that ferrimagnetic (FI) ordering is essential to isothermally induce the exchange anisotropy needed for the zero-field cooled (ZFC) EB during the virgin magnetization process. The complex magnetic behavior at low temperatures is characterized by the coexistence of a field induced irreversible magnetic behavior and a spin-glass-like phase. The field induced irreversibility originates from an unusual first-order FI to antiferromagnetic transition, whereas, the spin-glass like state forms due to the existence of anti-site disorder intrinsic to the material.

cond-mat.mtrl-sci↗
arXiv2013

New iron-based Heusler compounds Fe2YZ: Comparison with theoretical predictions of the crystal structure and magnetic properties

The present work reports on the new soft ferromagnetic Heusler phases Fe2NiGe, Fe2CuGa, and Fe2CuAl, which in previous theoretical studies have been predicted to exist in a tetragonal regular Heusler structure. Together with the known phases Fe2CoGe and Fe2NiGa these materials have been synthesized and characterized by powder XRD, 57 Fe Mössbauer spectroscopy, SQUID and EDX measurements. In particular Mössbauer spectroscopy was used to monitor the degree of local atomic order/disorder and to estimate magnetic moments at the Fe sites from the hyperfine fields. It is shown that in contrast to the previous predictions all the materials except Fe2NiGa basically adopt the inverse cubic Heusler (X-) structure with differing degrees of disorder. The disorder is more enhanced in case of Fe2NiGa, which was predicted as an inverse Heusler phase. The experimental data are compared with results from ab-inito electronic structure calculations on LDA level incorporating the effects of atomic disorder by using the coherent potential approximation (CPA). A good agreement between calculated and experimental magnetic moments is found for the cubic inverse Heusler phases. Model calculations on various atomic configurations demonstrate that antisite disorder tends to enhance the stability of the X-structure. Given the fundamental scientific and technological importance of tetragonal Heusler phases the present results call for further investigations to unravel the factors stabilizing tetragonal Heusler materials.

cond-mat.mtrl-sci↗
arXiv2010

Tunable Multifunctional Topological Insulators in Ternary Heusler Compounds

Recently the Quantum Spin Hall effect (QSH) was theoretically predicted and experimentally realized in a quantum wells based on binary semiconductor HgTe[1-3]. QSH state and topological insulators are the new states of quantum matter interesting both for fundamental condensed matter physics and material science[1-11]. Many of Heusler compounds with C1b structure are ternary semiconductors which are structurally and electronically related to the binary semiconductors. The diversity of Heusler materials opens wide possibilities for tuning the band gap and setting the desired band inversion by choosing compounds with appropriate hybridization strength (by lattice parameter) and the magnitude of spin-orbit coupling (by the atomic charge). Based on the first-principle calculations we demonstrate that around fifty Heusler compounds show the band inversion similar to 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 (e. g. LaPtBi[12]) to magnetism (e. g. GdPtBi[13]) and heavy-fermion behavior (e. g. YbPtBi[14]). These properties can open new research directions in realizing the quantized anomalous Hall effect and topological superconductors.

cond-mat.mtrl-sci↗
arXiv2009

Electronic Structure, Localization and Spin-State Transition in Cu-substituted FeSe: Fe$_{1-x}$Cu$_x$Se

We report density functional studies of the Fe$_{1-x}$Cu$_x$Se alloy done using supercell and coherent potential approximation methods. Magnetic behavior was investigated using the disordered local moment approach. We find that Cu occurs in a nominal $d^{10}$ configuration and is highly disruptive to the electronic structure of the Fe sheets. This would be consistent with a metal insulator transition due to Anderson localization. We further find a strong cross over from a weak moment itinerant system to a local moment magnet at $x \approx 0.12$. We associate this with the experimentally observed jump near this concentration. Our results are consistent with the characterization of this concentration dependent jump as a transition to a spin-glass.

cond-mat.supr-con↗
arXiv2008

Correlation effects in total energy of transition metals and related properties

We present an accurate implementation of total energy calculations into the local density approximation plus dynamical mean-field theory (LDA+DMFT) method. The electronic structure problem is solved through the full potential linear Muffin-Tin Orbital (FP-LMTO) and Korringa-Kohn-Rostoker (FP-KKR) methods with a perturbative solver for the effective impurity suitable for moderately correlated systems. We have tested the method in detail for the case of Ni and investigated the sensitivity of the results to the computational scheme and to the complete self-consistency. It is demonstrated that the LDA+DMFT method can resolve a long-standing controversy between the LDA/GGA density functional approach and experiment for equilibrium lattice constant and bulk modulus of Mn.

cond-mat.str-el↗
arXiv2008

Orbital magnetism in transition-metal systems: The role of local correlation effects

The influence of correlation effects on the orbital moments for transition metals and their alloys is studied by first-principle relativistic Density Functional Theory in combination with the Dynamical Mean-Field Theory. In contrast to the previous studies based on the orbital polarization corrections we obtain an improved description of the orbital moments for wide range of studied systems as bulk Fe, Co and Ni, Fe-Co disordered alloys and 3$d$ impurities in Au. The proposed scheme can give simultaneously a correct dynamical description of the spectral function as well as static magnetic properties of correlated disordered metals.

cond-mat.str-el↗
arXiv2006

Infuence of correlation effects on the of magneto-optical properties of half-metallic ferromagnet NiMnSb

The magneto-optical spectra of NiMnSb were calculated in the framework of the Local Spin Density Approximation (LSDA) combined with Dynamical Mean-Field Theory (DMFT). Comparing with results based on plain LSDA, an additional account of many-body correlations via DMFT results in a noticably improved agreement of the theoretical Kerr-rotation and ellipticity spectra with corresponding experimental data.

cond-mat.mtrl-sci↗
arXiv2004

Ab-initio calculations of the optical and magneto-optical properties of moderately correlated systems: accounting for correlation effects

The influence of dynamical correlation effects on the magneto-optical properties of ferromagnetic Fe and Ni has been investigated. In addition the temperature dependence of the self-energy and its influence on the DOS and optical conductivity is considered. Magneto-optical properties were calculated on the basis of the one-particle Green's function, which was obtained from the DMFT-SPTF procedure. It is shown that dynamical correlations play a rather important role in weakly correlated Fe and substantially change the spectra for moderately correlated Ni. Magneto-optical properties obtained for both systems are found in better agreement with experiment than by conventional LDA calculations.

cond-mat.str-el↗