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Claudia Felser

Publications and source records attributed to Claudia Felser.

At least 415 records · Page 23Linked to original sources

Anomalous transport properties of the halfmetallic ferromagnets Co2TiSi, Co2TiGe, and Co2TiSn

In this work the theoretical and experimental investigations of Co2TiZ (Z = Si, Ge, or Sn) compounds are reported. Half-metallic ferromagnetism is predicted for all three compounds with only two bands crossing the Fermi energy in the majority channel. The magnetic moments fulfill the Slater-Pauling rule and the Curie temperatures are well above room temperature. All compounds show a metallic like resistivity for low temperatures up to their Curie temperature, above the resistivity changes to semiconducting like behavior. A large negative magnetoresistance of 55% is observed for Co2TiSn at room temperature in an applied magnetic field of 4T which is comparable to the large negative magnetoresistances of the manganites. The Seebeck coefficients are negative for all three compounds and reach their maximum values at their respective Curie temperatures and stay almost constant up to 950 K. The highest value achieved is -52muV/K m for Co2TiSn which is large for a metal. The combination of half-metallicity and the constant large Seebeck coefficient over a wide temperature range makes these compounds interesting materials for thermoelectric applications and further spincaloric investigations.

cond-mat.mtrl-sci↗

Exotic magnetism in the alkali sesquoxides Rb4O6 and Cs4O6

Among the various alkali oxides the sesquioxides Rb4O6 and Cs4O6 are of special interest. Electronic structure calculations using the local spin-density approximation predicted that Rb4O6 should be a half-metallic ferromagnet, which was later contradicted when an experimental investigation of the temperature dependent magnetization of Rb4O6 showed a low-temperature magnetic transition and differences between zero-field-cooled (ZFC) and field-cooled (FC) measurements. Such behavior is known from spin glasses and frustrated systems. Rb4O6 and Cs4O6 comprise two different types of dioxygen anions, the hyperoxide and the peroxide anions. The nonmagnetic peroxide anions do not contain unpaired electrons while the hyperoxide anions contain unpaired electrons in antibonding pi*-orbitals. High electron localization (narrow bands) suggests that electronic correlations are of major importance in these open shell p-electron systems. Correlations and charge ordering due to the mixed valency render p-electron-based anionogenic magnetic order possible in the sesquioxides. In this work we present an experimental comparison of Rb4O6 and the related Cs4O6. The crystal structures are verified using powder x-ray diffraction. The mixed valency of both compounds is confirmed using Raman spectroscopy, and time-dependent magnetization experiments indicate that both compounds show magnetic frustration, a feature only previously known from d- and f-electron systems.

cond-mat.str-el↗

Giant magnetoresistance and extraordinary magnetoresistance in inhomogeneous semiconducting DyNiBi

The semiconducting half-Heulser compound DyNiBi shows a negative giant magnetoresistance (GMR) below 200 K. Except for a weak deviation, this magnetoresistance scales roughly with the square of the magnetization in the paramagnetic state, and is related to the metal-insulator transition. At low temperature, a positive magnetoresistance is found, which can be suppressed by high fields. The magnitude of the positive magnetoresistance changes slightly with the amount of impurity phase.

cond-mat.mtrl-sci↗

Searching for hexagonal analogues of the half-metallic half-Heusler XYZ compounds

The XYZ half-Heusler crystal structure can conveniently be described as a tetrahedral zinc blende YZ structure which is stuffed by a slightly ionic X species. This description is well suited to understand the electronic structure of semiconducting 8-electron compounds such as LiAlSi (formulated Li$^+$[AlSi]$^-$) or semiconducting 18-electron compounds such as TiCoSb (formulated Ti$^{4+}$[CoSb]$^{4-}$). The basis for this is that [AlSi]$^-$ (with the same electron count as Si$_2$) and [CoSb]$^{4-}$ (the same electron count as GaSb), are both structurally and electronically, zinc-blende semiconductors. The electronic structure of half-metallic ferromagnets in this structure type can then be described as semiconductors with stuffing magnetic ions which have a local moment: For example, 22 electron MnNiSb can be written Mn$^{3+}$[NiSb]$^{3-}$. The tendency in the 18 electron compound for a semiconducting gap -- believed to arise from strong covalency -- is carried over in MnNiSb to a tendency for a gap in one spin direction. Here we similarly propose the systematic examination of 18-electron hexagonal compounds for semiconducting gaps; these would be the "stuffed wurtzite" analogues of the "stuffed zinc blende" half-Heusler compounds. These semiconductors could then serve as the basis for possibly new families of half-metallic compounds, attained through appropriate replacement of non-magnetic ions by magnetic ones. These semiconductors and semimetals with tunable charge carrier concentrations could also be interesting in the context of magnetoresistive and thermoelectric materials.

cond-mat.mtrl-sci↗

Variation of the bonding interactions and magnetism in GdAuX (X = Mg, Cd, and In)

Results of first-principles electronic structure calculations for the isotypic compounds GdAuX (ZrNiAl type, X = Mg, Cd, and In) are presented. We report on a systematic examination of the electronic structure and nature of the bonding in these intermetallics. Our calculations indicate a metallic state for all of the compounds. We find that the indium in GdAuIn and magnesium in GdAuMg have significant bonding interactions with Au. We have also identified In s lone pair in GdAuIn has more localized behaviour as compared with Mg s in GdAuMg. The magnetic properties are well described within the local density approximation.

physics.comp-ph↗

Crystal structure, magnetism, and bonding of the hexagonal compounds Pd$_{1.63}$Mn$_{0.37}$Si and Pd$_{1.82}$Mn$_{0.18}$Ge related to the Fe$_2$P structure

We have used single crystal X-ray diffraction methods to establish the crystal structures of a compound in the Pd-Mn-Si system and in the Pd-Mn-Ge system. The title compounds have structures related to the Fe$_2$P structure type and are ferromagnetic with Curie temperatures above the room temperature. Density functional electronic structure calculations help to understand the nature of the local moment ferromagnetism in these compounds. However neither the electronic structure calculations nor the magnetic measurements provide any evidence of half-metallic behavior.

cond-mat.mtrl-sci↗

Electronic structure, magnetism, and disorder in the Heusler compound Co$_2$TiSn

Polycrystalline samples of the half-metallic ferromagnet Heusler compound Co$_2$TiSn have been prepared and studied using bulk techniques (X-ray diffraction and magnetization) as well as local probes ($^{119}$Sn Mössbauer spectroscopy and $^{59}$Co nuclear magnetic resonance spectroscopy) in order to determine how disorder affects half-metallic behavior and also, to establish the joint use of Mössbauer and NMR spectroscopies as a quantitative probe of local ion ordering in these compounds. Additionally, density functional electronic structure calculations on ordered and partially disordered Co$_2$TiSn compounds have been carried out at a number of different levels of theory in order to simultaneously understand how the particular choice of DFT scheme as well as disorder affect the computed magnetization. Our studies suggest that a sample which seems well-ordered by X-ray diffraction and magnetization measurements can possess up to 10% of antisite (Co/Ti) disordering. Computations similarly suggest that even 12.5% antisite Co/Ti disorder does not destroy the half-metallic character of this material. However, the use of an appropriate level of non-local DFT is crucial.

cond-mat.mtrl-sci↗

Calculated electronic and magnetic properties of the half-metallic, transition metal based Heusler compounds

In this work, results of {\it ab-initio} band structure calculations for $A_2BC$ Heusler compounds that have $A$ and $B$ sites occupied by transition metals and $C$ by a main group element are presented. This class of materials includes some interesting half-metallic and ferromagnetic properties. The calculations have been performed in order to understand the properties of the minority band gap and the peculiar magnetic behavior found in these materials. Among the interesting aspects of the electronic structure of the materials are the contributions from both $A$ and $B$ atoms to states near the Fermi energy and to the total magnetic moment. The magnitude of the total magnetic moment, which depends as well on the kind of $C$ atoms, shows a trend consistent with the Slater-Pauling type behavior in several classes of these compounds. The localized moment in these magnetic compounds resides at the $B$ site. Other than in the classical Cu$_2$-based Heusler compounds, the $A$ atoms in Co$_2$, Fe$_2$, and Mn$_2$ based compounds may contribute pronounced to the total magnetic moment.

cond-mat.mtrl-sci↗

High energy, high resolution photoelectron spectroscopy of Co2Mn(1-x)Fe(x)Si

This work reports on high resolution photoelectron spectroscopy for the valence band of Co2Mn(1-x)Fe(x)Si (x=0,0.5,1) excited by photons of about 8 keV energy. The measurements show a good agreement to calculations of the electronic structure using the LDA+U scheme. It is shown that the high energy spectra reveal the bulk electronic structure better compared to low energy XPS spectra. The high resolution measurements of the valence band close to the Fermi energy indicate the existence of the gap in the minority states for all three alloys.

cond-mat.mtrl-sci↗

Surface and bulk properties of the Heusler compound Co2Cr0.6Fe0.4Al: a Moessbauer study

To explore its structural and magnetic properties, the Heusler compound Co2Cr0.6Fe0.4Al was investigated using Moessbauer spectroscopy. The results of both transmission and conversion electron Moessbauer spectroscopy (CEMS) are analyzed to obtain insight into both the disorder effects as well as the differences between bulk and surface properties. It was found that mechanical treatment of the surfaces of bulk samples causes disorder and phase segregation, effects that should be taken into consideration when performing studies using surface-informative techniques. Results from bulk sample CEMS measurements of Co2Cr0.6Fe0.4Al are used to interpret the thin film Moessbauer spectra of this compound.

cond-mat.mtrl-sci↗

Bulk sensitive photo emission spectroscopy of C1b compounds

This work reports about bulk-sensitive, high energy photoelectron spectroscopy from the valence band of CoTiSb excited by photons from 1.2 to 5 keV energy. The high energy photoelectron spectra were taken at the KMC-1 high energy beamline of BESSY II employing the recently developed Phoibos 225 HV analyser. The measurements show a good agreement to calculations of the electronic structure using the LDA scheme. It is shown that the high energy spectra reveal the bulk electronic structure better compared to low energy XPS spectra.

cond-mat.mtrl-sci↗

A new diluted magnetic semiconductor: The half-metallic ferromagnet CoTi(1-x)FexSb

Half-Heusler compounds with 18 valence electrons are semi-conducting. It will be shown that doping with electrons results in half-metallic ferromagnets, similar to the case of diluted semi-conductors. CoTiSb is known to be a semi-conducting Half-Heusler compound. Doping by Fe is expected to result in ferromagnetic order. It was found that Ti can be replaced by up to about 10% Fe while its crystal structure still remains C1b, which was proved by X-ray powder diffraction. SQUID magnetometry revealed a magnetic moment of 0.32 mB per unit cell at 5K.

cond-mat.mtrl-sci↗

The half-metallic ferromagnet Co2Mn0.5Fe0.5Si

Electronic structure calculation were used to predict a new material for spintronic applications. Co2Mn0.5Fe0.5Si is one example which is stable against on-site correlation and disorder effects due to the position of the Fermi energy in the middle of the minority band gap. Experimentally the sample were made exhibiting L21 structure and a high magnetic order.

cond-mat.mtrl-sci↗

Electronic structure and spectroscopy of the quaternary Heusler alloy Co$_2$Cr$_{1-x}$Fe$_{x}$Al

Quaternary Heusler alloys Co$_2$Cr$_{1-x}$Fe$_{x}$Al with varying Cr to Fe ratio $x$ were investigated experimentally and theoretically. The electronic structure and spectroscopic properties were calculated using the full relativistic Korringa-Kohn-Rostocker method with coherent potential approximation to account for the random distribution of Cr and Fe atoms as well as random disorder. Magnetic effects are included by the use of spin dependent potentials in the local spin density approximation. Magnetic circular dichroism in X-ray absorption was measured at the $L_{2,3}$ edges of Co, Fe, and Cr of the pure compounds and the $x=0.4$ alloy in order to determine element specific magnetic moments. Calculations and measurements show an increase of the magnetic moments with increasing iron content. Resonant (560eV - 800eV) soft X-ray as well as high resolution - high energy ($\geq 3.5$keV) hard X-ray photo emission was used to probe the density of the occupied states in Co$_2$Cr$_{0.6}$Fe$_{0.4}$Al.

cond-mat.mtrl-sci↗

Correlation in the transition metal based Heusler compounds Co$_2$MnSi and Co$_2$FeSi

Half-metallic ferromagnets like the full Heusler compounds with formula X$_2$YZ are supposed to show an integer value of the spin magnetic moment. Calculations reveal in certain cases of X = Co based compounds non-integer values, in contrast to experiments. In order to explain deviations of the magnetic moment calculated for such compounds, the dependency of the electronic structure on the lattice parameter was studied theoretically. In local density approximation (LDA), the minimum total energy of Co$_2$FeSi is found for the experimental lattice parameter, but the calculated magnetic moment is about 12% too low. Half-metallic ferromagnetism and a magnetic moment equal to the experimental value of $6μ_B$ are found, however, only after increasing the lattice parameter by more than 6%. To overcome this discrepancy, the LDA$+U$ scheme was used to respect on-site electron correlation in the calculations. Those calculations revealed for Co$_2$FeSi that an effective Coulomb-exchange interaction $U_{eff}=U-J$ in the range of about 2eV to 5eV leads to half-metallic ferromagnetism and the measured, integer magnetic moment at the measured lattice parameter. Finally, it is shown in the case of Co$_2$MnSi that correlation may also serve to destroy the half-metallic behavior if it becomes too strong (for Co$_2$MnSi above 2eV and for Co$_2$FeSi above 5eV). These findings indicate that on-site correlation may play an important role in the description of Heusler compounds with localized moments.

cond-mat.mtrl-sci↗

Geometric, electronic, and magnetic structure of Co$_2$FeSi: Curie temperature and magnetic moment measurements and calculations

In this work a simple concept was used for a systematic search for new materials with high spin polarization. It is based on two semi-empirical models. Firstly, the Slater-Pauling rule was used for estimation of the magnetic moment. This model is well supported by electronic structure calculations. The second model was found particularly for Co$_2$ based Heusler compounds when comparing their magnetic properties. It turned out that these compounds exhibit seemingly a linear dependence of the Curie temperature as function of the magnetic moment. Stimulated by these models, Co$_2$FeSi was revisited. The compound was investigated in detail concerning its geometrical and magnetic structure by means of X-ray diffraction, X-ray absorption and Mößbauer spectroscopies as well as high and low temperature magnetometry. The measurements revealed that it is, currently, the material with the highest magnetic moment ($6μ_B$) and Curie-temperature (1100K) in the classes of Heusler compounds as well as half-metallic ferromagnets. The experimental findings are supported by detailed electronic structure calculations.

cond-mat.mtrl-sci↗

Investigation of Co$_2$FeSi: The Heusler compound with Highest Curie Temperature and Magnetic Moment

This work reports on structural and magnetic investigations of the Heusler compound Co$_2$FeSi. X-Ray diffraction and Mößbauer spectrometry indicate an ordered $L2_1$ structure. Magnetic measurements by means of X-ray magnetic circular dichroism and magnetometry revealed that this compound is, currently, the material with the highest magnetic moment ($6 μ_B$) and Curie-temperature (1100K) in the classes of Heusler compounds as well as half-metallic ferromagnets.

cond-mat.mtrl-sci↗

Half-metallic ferromagnetism with high magnetic moment and high Curie temperature in Co$_2$FeSi

Co$_2$FeSi crystallizes in the ordered L2$_1$ structure as proved by X-ray diffraction and Mößbauer spectroscopy. The magnetic moment of Co$_2$FeSi was measured to be about $6μ_B$ at 5K. Magnetic circular dichroism spectra excited by soft X-rays (XMCD) were taken to determine the element specific magnetic moments of Co and Fe. The Curie temperature was measured with different methods to be ($1100\pm20$)K. Co$_2$FeSi was found to be the Heusler compound as well as the half-metallic ferromagnet with the highest magnetic moment and Curie temperature.

cond-mat.mtrl-sci↗