Half-metallic ferromagnetism with high magnetic moment and high Curie temperature in Co2_2FeSi

Co$_2$FeSi crystallizes in the ordered L2$_1$ structure as proved by X-ray diffraction and M\"o\ss bauer spectroscopy. The magnetic moment of Co$_2$FeSi was measured to be about $6\mu_B$ 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.Comment: conference contribution, MMM200

Interplay between Superconductivity and Magnetism in Rb0.8Fe1.6Se2 under Pressure

High-pressure magnetization, structural and 57Fe M\"ossbauer studies were performed on superconducting Rb0.8Fe1.6Se2.0 with Tc = 32.4 K. The superconducting transition temperature gradually decreases on increasing pressure up to 5.0 GPa followed by a marked step-like suppression of superconductivity near 6 GPa. No structural phase transition in the Fe vacancy-ordered superstructure is observed in synchrotron XRD studies up to 15.6 GPa, while the M\"ossbauer spectra above 5 GPa reveal the appearance of a new paramagnetic phase and significant changes in the magnetic and electronic properties of the dominant antiferromagnetic phase, coinciding with the disappearance of superconductivity. These findings underline the strong correlation between antiferromagnetic order and superconductivity in phase-separated AxFe2-x/2Se2 (A = K, Rb, Cs) superconductors

Intercalation effect on hyperfine parameters of Fe in FeSe superconductor with Tc = 42 K

57Fe-Mossbauer spectra of superconducting beta-FeSe, the Li/NH3 intercalate product and a subsequent sample of this intercalate treated with moist He gas have been measured in temperature range 4.7 - 290 K. A correlation is established between hyperfine parameters and critical temperature Tc in these phases. A strong increase of isomer shift upon intercalation is explained by a charge transfer from the Li/NH3 intercalate to the FeSe layers resulting in an increase of Tc up to 42 K. A significant decrease of the quadrupole splitting above 240 K has been attributed to diffusive motion of Li+ ions within the interlamellar space.Comment: 6 pages, 5 figures, 1 tabl

Electronic structure, magnetism, and disorder in the Heusler compound Co2_2TiSn

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 M\"ossbauer 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 M\"ossbauer 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.Comment: 11 pages and 5 figure

Geometric, electronic, and magnetic structure of Co2_2FeSi: 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 M\"o\ss bauer spectroscopies as well as high and low temperature magnetometry. The measurements revealed that it is, currently, the material with the highest magnetic moment ($6\mu_B$) 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

Proton-Coupled Electron Transfer in Ferrocenium–Phenolate Radicals

Electron and proton transfer (ET, PT) can be intimately coupled, provided suitable redox and acid/base sites are available. The amide-linked ferrocene–phenol <b>H-1</b> is deprotonated to the phenolate <b>[1]</b>^<b>–</b> by phosphazene bases and oxidized to the ferrocenium ion <b>[H-1]</b>^<b>+</b> by silver hexafluoroantimonate. Concomitant oxidation and deprotonation yields the radical <b>[1]</b>^<b>•</b>, featuring a characteristic near-IR absorption band. The ground state of <b>[1]</b>^<b>•</b> is best described as the ferrocenium–phenolate zwitterion <b>[1b]</b>^<b>•</b> with a dynamic dissymmetric N···H···O hydrogen bond (PT). The ferrocenium–iminolate N···H–O tautomer <b>[1b]</b>^<b>•</b><b>-NHO′</b> can undergo a thermal structural rearrangement to the high-energy OH···O tautomer <b>[1b]</b>^<b>•</b><b>-OHO</b>, while the amide–phenolate N–H···O tautomer <b>[1b]</b>^<b>•</b><b>-NHO</b> is poised to optical electron transfer to yield the ferrocene–phenoxyl valence isomer <b>[1a]</b>^<b>•</b><b>-NHO</b> (<i>E</i>_op = 1.18–1.19 eV)

Synthesis of Nanocrystals and Particle Size Effects Studies on the Thermally Induced Spin Transition of the Model Spin Crossover Compound [Fe(phen) 2 (NCS) 2 ]

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