We report on the crystal structure, physical properties, and electronic structure calculations for the ternary pnictide compound EuCr2As2. X-ray diffraction studies confirmed that EuCr2As2 crystalizes in the ThCr2Si2-type tetragonal structure (space
group I4/mmm). The Eu ions are in a stable divalent state in this compound. Eu moments in EuCr2As2 order magnetically below Tm = 21 K. A sharp increase in the magnetic susceptibility below Tm and the positive value of the paramagnetic Curie temperature obtained from the Curie-Weiss fit suggest dominant ferromagnetic interactions. The heat capacity exhibits a sharp {lambda}-shape anomaly at Tm, confirming the bulk nature of the magnetic transition. The extracted magnetic entropy at the magnetic transition temperature is consistent with the theoretical value Rln(2S+1) for S = 7/2 of the Eu2+ ion. The temperature dependence of the electrical resistivity r{ho}(T) shows metallic behavior along with an anomaly at 21 K. In addition, we observe a reasonably large negative magneto-resistance (~ -24%) at lower temperature. Electronic structure calculations for EuCr2As2 reveal a moderately high density of states of Cr-3d orbitals at the Fermi energy, indicating that the nonmagnetic state of Cr is unstable against magnetic order. Our density functional calculations for EuCr2As2 predict a G-type AFM order in the Cr sublattice. The electronic structure calculations suggest a weak interlayer coupling of the Eu moments.
The interplay between superconductivity and Eu$^{2+}$ magnetic ordering in Eu(Fe$_{1-x}$Ir$_{x}$)$_{2}$As$_{2}$ is studied by means of electrical transport and magnetic measurements. For the critically doped sample Eu(Fe$_{0.86}$Ir$_{0.14}$)$_{2}$As$
_{2}$, we witnessed two distinct transitions : a superconducting transition below 22.6 K which is followed by a resistivity reentrance caused by the ordering of the Eu$^{2+}$ moments. Further, the low field magnetization measurements show a prominent diamagnetic signal due to superconductivity which is remarkable in presence of a large moment magnetically ordered system. The electronic structure for a 12.5% Ir doped EuFe$_{1.75}$Ir$_{0.25}$As$_{2}$ is investigated along with the parent compound EuFe$_{2}$As$_{2}$. As compared to EuFe$_{2}$As$_{2}$, the doped compound has effectively lower value of density of states throughout the energy scale with more extended bandwidth and stronger hybridization involving Ir. Shifting of Fermi energy and change in band filling in EuFe$_{1.75}$Ir$_{0.25}$As$_{2}$ with respect to the pure compound indicate electron doping in the system.
We present a systematic study of the photo-absorption spectra of various Si$_{n}$H$_{m}$ clusters (n=1-10, m=1-14) using the time-dependent density functional theory (TDDFT). The method uses a real-time, real-space implementation of TDDFT involving f
ull propagation of the time dependent Kohn-Sham equations. Our results for SiH$_{4}$ and Si$_{2}$H$_{6}$ show good agreement with the earlier calculations and experimental data. We find that for small clusters (n<7) the photo-absorption spectrum is atomic-like while for the larger clusters it shows bulk-like behaviour. We study the photo-absorption spectra of silicon clusters as a function of hydrogenation. For single hydrogenation, we find that in general, the absorption optical gap decreases and as the number of silicon atoms increase the effect of a single hydrogen atom on the optical gap diminishes. For further hydrogenation the optical gap increases and for the fully hydrogenated clusters the optical gap is larger compared to corresponding pure silicon clusters.
