DFT Calculations as a Tool to Analyse Quadrupole Splittings of Spin Crossover Fe(II) complexes

Density functional methods have been applied to calculate the quadrupole splitting of a series of iron(II) spin crossover complexes. Experimental and calculated values are in reasonable agreement. In one case spin-orbit coupling is necessary to explain the very small quadrupole splitting value of 0.77 mm/s at 293 K for a high-spin isomer

High-spin low-spin transition

Temperature dependent nuclear inelastic-scattering (NIS) of synchrotron radiation was applied to investigate both spin states of the spin-crossover complex [Fe(tpa)(NCS)(2)] (tpa = tris(2-pyridylmethyl)amine). A remarkable increase of the iron-ligand bond stretching upon spin crossover has unambiguously been identified by comparing the measured NIS spectra with theoretical simulations based on density-functional calculations

Type I superconductivity in the Dirac semimetal PdTe2

The superconductor PdTe$_2$ was recently classified as a Type II Dirac semimetal, and advocated to be an improved platform for topological superconductivity. Here we report magnetic and transport measurements conducted to determine the nature of the superconducting phase. Surprisingly, we find that PdTe$_2$ is a Type I superconductor with $T_c = 1.64$ K and a critical field $\mu_0 H_c (0) = 13.6$ mT. Our crystals also exhibit the intermediate state as demonstrated by the differential paramagnetic effect. For $H > H_c$ we observe superconductivity of the surface sheath. This calls for a close examination of superconductivity in PdTe$_2$ in view of the presence of topological surface states.Comment: 5 page

Pressure-induced changes of the vibrational modes of spin-crossover complexes studied by nuclear resonance scattering of synchrotron radiation

Nuclear inelastic scattering (NIS) spectra were recorded for the spin-crossover complexes STP and ETP (STP = [Fe(1,1,1-trisf[N-(2-pyridylmethyl)-N-methylamino]methylg- ethane)](ClO4)2 and ETP = [Fe(1,1,1-trisf[N-(2-pyridylmethyl)-N-methylamino]methylg-butane)](ClO4)2) at 30 K and at room temperature and also at ambient pressure and applied pressure (up to 2.6 GPa). Spin transition from the high-spin (HS) to the low-spin (LS) state was observed by lowering temperature and also by applying pressure at room temperature and has been assigned to the hardening of iron-bond stretching modes due to the smaller volume in the LS isomer

An automated and versatile ultra-low temperature SQUID magnetometer

We present the design and construction of a SQUID-based magnetometer for operation down to temperatures T = 10 mK, while retaining the compatibility with the sample holders typically used in commercial SQUID magnetometers. The system is based on a dc-SQUID coupled to a second-order gradiometer. The sample is placed inside the plastic mixing chamber of a dilution refrigerator and is thermalized directly by the 3He flow. The movement though the pickup coils is obtained by lifting the whole dilution refrigerator insert. A home-developed software provides full automation and an easy user interface.Comment: RevTex, 10 pages, 10 eps figures. High-resolution figures available upon reques

Dynamics of Metal Centers Monitored by Nuclear Inelastic Scattering

Nuclear inelastic scattering of synchrotron radiation has been used now since 10 years as a tool for vibrational spectroscopy. This method has turned out especially useful in case of large molecules that contain a M\"ossbauer active metal center. Recent applications to iron-sulfur proteins, to iron(II) spin crossover complexes and to tin-DNA complexes are discussed. Special emphasis is given to the combination of nuclear inelastic scattering and density functional calculations

Superconductivity and magnetic order in the non-centrosymmetric Half Heusler compound ErPdBi

We report superconductivity at $T_c = 1.22$ K and magnetic order at $T_N = 1.06$ K in the semi-metallic noncentrosymmetric Half Heusler compound ErPdBi. The upper critical field, $B_{c2}$, has an unusual quasi-linear temperature variation and reaches a value of 1.6 T for $T \rightarrow 0$. Magnetic order is found below $T_c$ and is suppressed at $B{_M} \sim 2.5$ T for $T \rightarrow 0$. Since $T_c \simeq T_N$, the interaction of superconductivity and magnetism is expected to give rise to a complex ground state. Moreover, electronic structure calculations show ErPdBi has a topologically nontrivial band inversion and thus may serve as a new platform to study the interplay of topological states, superconductivity and magnetic order.Comment: 6 pages, 5 figures; accepted for publication in Europhysics Letter

Density functional theory calculations and vibrational spectroscopy on iron spin-crossover compounds

Iron complexes with a suitable ligand field undergo spin-crossover (SCO), which can be induced reversibly by temperature, pressure or even light. Therefore, these compounds are highly interesting candidates for optical information storage, for display devices and pressure sensors. The SCO phenomenon can be conveniently studied by spectroscopic techniques like Raman and infrared spectroscopy as well as nuclear inelastic scattering, a technique which makes use of the M\"ossbauer effect. This review covers new developments which have evolved during the last years like, e.g. picosecond infrared spectroscopy and thin film studies but also gives an overviewon newtechniques for the theoretical calculation of spin transition phenomena and vibrational spectroscopic data of SCO complexes