Electronic and magnetic properties of the Ti5_5O9_9 Magn\'eli phase

Structural, electronic and magnetic properties of Ti$_5$O$_9$ have been studied by \textit{ab initio} methods in low-, intermediate- and high-temperature phases. We have found the charge and orbital order in all three phases to be non-stable, and the formation of Ti$^{3+}$-Ti$^{3+}$ bipolaronic states less likely as compared to Ti$_4$O$_7$. Several quasidegenerate magnetic configurations were calculated to have different width of the band gap, suggesting that the reordering of the unpaired spins at Ti$^{3+}$ ions might at least partially be responsible for the changes in conductivity of this material.Comment: 8 pages, 5 figures. Submitted to Phys. Rev.

Thermal collapse of spin-polarization in half-metallic ferromagnets

The temperature dependence of the magnetization and spin-polarization at the Fermi level is investigated for half-metallic ferromagnets. We reveal a new mechanism, where the hybridization of states forming the half-metallic gap depends on thermal spin fluctuations and the polarization can drop abruptly at temperatures much lower than the Curie point. We verify this for NiMnSb by ab-initio calculations. The thermal properties are studied by mapping ab-initio results to an extended Heisenberg model which includes longitudinal fluctuations and is solved by a Monte Carlo method

Half-metallic ferromagnets for magnetic tunnel junctions

Using theoretical arguments, we show that, in order to exploit half-metallic ferromagnets in tunneling magnetoresistance (TMR) junctions, it is crucial to eliminate interface states at the Fermi level within the half-metallic gap; contrary to this, no such problem arises in giant magnetoresistance elements. Moreover, based on an a priori understanding of the electronic structure, we propose an antiferromagnetically coupled TMR element, in which interface states are eliminated, as a paradigm of materials design from first principles. Our conclusions are supported by ab-initio calculations

Interface Engineering to Create a Strong Spin Filter Contact to Silicon

Integrating epitaxial and ferromagnetic Europium Oxide (EuO) directly on silicon is a perfect route to enrich silicon nanotechnology with spin filter functionality. To date, the inherent chemical reactivity between EuO and Si has prevented a heteroepitaxial integration without significant contaminations of the interface with Eu silicides and Si oxides. We present a solution to this long-standing problem by applying two complementary passivation techniques for the reactive EuO/Si interface: ($i$) an $in\:situ$ hydrogen-Si $(001)$ passivation and ($ii$) the application of oxygen-protective Eu monolayers --- without using any additional buffer layers. By careful chemical depth profiling of the oxide-semiconductor interface via hard x-ray photoemission spectroscopy, we show how to systematically minimize both Eu silicide and Si oxide formation to the sub-monolayer regime --- and how to ultimately interface-engineer chemically clean, heteroepitaxial and ferromagnetic EuO/Si $(001)$ in order to create a strong spin filter contact to silicon.Comment: 11 pages of scientific paper, 10 high-resolution color figures. Supplemental information on the thermodynamic problem available (PDF). High-resolution abstract graphic available (PNG). Original research (2016

Tuning the Curie temperature of FeCo compounds by tetragonal distortion

Combining density-functional theory calculations with a classical Monte Carlo method, we show that for B2-type FeCo compounds tetragonal distortion gives rise to a strong reduction of the Curie temperature $T_{\mathrm{C}}$. The $T_{\mathrm{C}}$ monotonically decreases from 1575 K (for $c/a=1$) to 940 K (for c/a=\sqrtwo). We find that the nearest neighbor Fe-Co exchange interaction is sufficient to explain the $c/a$ behavior of the $T_{\mathrm{C}}$. Combination of high magnetocrystalline anisotropy energy with a moderate $T_{\mathrm{C}}$ value suggests tetragonal FeCo grown on the Rh substrate with $c/a=1.24$ to be a promising material for heat-assisted magnetic recording applications.Comment: 4 pages, 2 figure

Crystal Hall and crystal magneto-optical effect in thin films of SrRuO3_3

Motivated by the recently observed topological Hall effect in ultra-thin films of SrRuO$_3$ (SRO) grown on SrTiO$_3$ (STO) [001] substrate, we investigate the magnetic ground state and anomalous Hall response of the SRO ultra-thin films by virtue of spin density functional theory (DFT). Our findings reveal that in the monolayer limit of an SRO film, a large energy splitting of Ru-$t_{2g}$ states stabilizes an anti-ferromagnetic (AFM) insulating magnetic ground state. For the AFM ground state, our Berry curvature calculations predict a large anomalous Hall response upon doping. From the systematic symmetry analysis, we uncover that the large anomalous Hall effect arises due to a combination of broken time-reversal and crystal symmetries caused by the arrangement of non-magnetic atoms (Sr and O) in the SRO monolayer. We identify the emergent Hall effect as a clear manifestation of the so-called crystal Hall effect in terminology of \v{S}mejkal et al. arXiv:1901.00445 (2019), and demonstrate that it persists at finite frequencies which is the manifestation of the crystal magneto-optical effect. Moreover, we find a colossal dependence of the AHE on the degree of crystal symmetry breaking also in ferromagnetic SRO films, which all together points to an alternative explanation of the emergence of the topological Hall effect observed in this type of systems.Comment: 8 pages, 5 figure

Half-metallic ferromagnetism induced by dynamic electron correlations in VAs

The electronic structure of the VAs compound in the zinc-blende structure is investigated using a combined density-functional and dynamical mean-field theory approach. Contrary to predictions of a ferromagnetic semiconducting ground state obtained by density-functional calculations, dynamical correlations induce a closing of the gap and produce a half-metallic ferromagnetic state. These results emphasize the importance of dynamic correlations in materials suitable for spintronics.Comment: Published in Phys. Rev. Lett. 96, 197203 (2006

Introduction to half-metallic Heusler alloys: Electronic Structure and Magnetic Properties

Intermetallic Heusler alloys are amongst the most attractive half-metallic systems due to the high Curie temperatures and the structural similarity to the binary semiconductors. In this review we present an overview of the basic electronic and magnetic properties of both Heusler families: the so-called half-Heusler alloys like NiMnSb and the the full-Heusler alloys like Co$_2$MnGe. \textit{Ab-initio} results suggest that both the electronic and magnetic properties in these compounds are intrinsically related to the appearance of the minority-spin gap. The total spin magnetic moment $M_t$ scales linearly with the number of the valence electrons $Z_t$, such that $M_t=Z_t-24$ for the full-Heusler and $M_t=Z_t-18$ for the half-Heusler alloys, thus opening the way to engineer new half-metallic alloys with the desired magnetic properties.Comment: 28 pages, submitted for a special issue of 'Journal of Physics D: Applied Physics' on Heusler alloy

Structural and magnetic properties of the (001) and (111) surfaces of the half-metal NiMnSb

Using the full potential linearised augmented planewave method we study the electronic and magnetic properties of the (001) and (111) surfaces of the half-metallic Heusler alloy NiMnSb from first-principles. We take into account all possible surface terminations including relaxations of these surfaces. Special attention is paid to the spin-polarization at the Fermi level which governs the spin-injection from such a metal into a semiconductor. In general, these surfaces lose the half-metallic character of the bulk NiMnSb, but for the (111) surfaces this loss is more pronounced. Although structural optimization does not change these features qualitatively, specifically for the (111) surfaces relaxations can compensate much of the spin-polarization at the Fermi surface that has been lost upon formation of the surface.Comment: 18 pages, 8 figure

THERMODYNAMICS OF MICELLIZATION OF HEXADECYLTRIMETHYLAMMONIUM BROMIDE IN PROPYLENE GLYCOL-WATER MIXTURE: A CONDUCTIVITY STUDY

Micellization of hexadecyltrimethylammonium bromide (syn. cetyltrimethylammonium bromide, CTAB) in propylene glycol-water (30% v/v) binary mixture, as well as the thermodynamic properties of the resulting micelles, were investigated by electrical conductivity measurements. The conductivity data were used to determine both the critical micellar concentration (CMC) and the micellar ionization degree (a) of CTAB in the temperature range 298.2-310.2 K. The equilibrium model of micelle formation was applied in order to obtain the thermodynamic parameters (the standard molar Gibbs free energy, DGm0, enthalpy, DHm0 and entropy, DSm0) of the micellization process. The values of DGm0 and DHm0 were found to be negative at all investigated temperatures, while the values of DSm0 were positive and became more positive as temperature increased. A linear dependence between DSm0 and DHm0, i.e. an enthalpy-entropy compensation effect, was observed. TERMODINAMIKA MICELIZACIJE HEKSADECILTRIMETILAMONIJUM-BROMIDA U SMEŠI PROPILEN-GLIKOL-VODA: KONDUKTOMETRIJSKO ISPITIVANJE Konduktometrijski je ispitivana micelizacija heksadeciltrimetilamonijum-bromida (sinonim cetiltrimetilamonijum-bromid, CTAB) u binarnoj smeši propilen-glikol-voda (30%, v/v), kao i termodinamičke osobine nastalih micela. Merenjem specifične provodljivosti određeni su kritična micelarna koncentracija (KMK) i stepen jonizacije micele (a) CTAB u opsegu temperatura 298,2-310,2 K određeni su. Primenom ravnotežnog modela za proces micelizacije izračunati su termodinamički parametri: promena standardne molarne Džibsove slobodne energije, (DGm0), entalpije (DHm0) i entropije (DSm0) micelizacije. Vrednosti DGm0 i DHm0 su bile negativne na svakoj od ispitivanih temperatura, dok su vrednosti DSm0 bile pozitivne i povećavale su se sa porastom temperature. Na osnovu linearne zavisnosti između DHm0 i DSm0 utvrđen je tzv. entalpijsko-entropijski kompenzacioni efekat