Related papers: NMR experiments and electronic structure calculati…

Proposed as blanket structural materials for fusion power reactors, reduced activation ferritic/martensitic (RAFM) steel undergoes volume expanding and contracting in a cyclic mode under service environment. Particularly, being subjected to…

In the present work, the atomic and the electronic structures of Au3N, AuN and AuN2 are investigated using first-principles density-functional theory (DFT). We studied cohesive energy vs. volume data for a wide range of possible structures…

The low-energy structures of mixed Ar--Xe and Kr--Xe Lennard-Jones clusters are investigated using a newly developed parallel Monte Carlo minimization algorithm with specific exchange moves between particles or trajectories. Tests on the…

A theoretical study of Bragg diffraction by an enantiomorphic pair of structures should apply to patterns gathered on beta-Mn using resonance enhanced x-ray diffraction. The chiral polymorph of manganese, and structurally related compounds,…

Controlled introduction of oxygen vacancies offers an effective route to induce metal-to-insulator transition in strongly correlated rare-earth nickelates ($R$NiO$_3$) at room temperature. However, the role played by the rare-earth cations…

We have investigated the quasi-one dimensional Ni-chain compound PbMn$_2$Ni$_6$Te$_2$O$_{18}$ using theoretical DFT calculations, inelastic neutron scattering and optical spectroscopy in order to understand the nature of magnetic exchange…

The $A$-site spinel NiRh$_2$O$_4$ is the only known realization of a spin-1 diamond lattice magnet and is predicted to host unconventional magnetic phenomena driven by frustrated nearest and next-nearest neighbor exchange as well as orbital…

Recently, split ring-resonators (SRR's) have been realized experimentally in the near infrared (NIR) and optical regime. In this contribution we numerically investigate light propagation through an array of metallic SRR's in the NIR and…

We report the structural, elastic and vibrational properties of five ionic-molecular solid oxidizers MNO$_3$ (M = Li, Na, K) and MClO$_3$ (M = Na, K). By treating long range electron-correlation effects, dispersion corrected method leads to…

We report on our XMM observations of the high redshift quasars BR 2237--0607 (z=4.558) and BR 0351--1034 (z=4.351), together with 14 other z>4 objects found in the XMM public archive. Contrary to former reports, we do not find high redshift…

The alloying effect on the lattice parameters, isostructural mixing enthalpies and ductility of the ternary nitride systems Cr1-xTMxN (TM=Sc, Y; Ti, Zr, Hf; V, Nb, Ta; Mo, W) in the cubic B1 structure has been investigated using…

The main driven force of the electronic nematic phase in iron-based superconductors is still under debate. Here, we report a comprehensive study on the nematic fluctuations in a non-superconducting iron pnictide system…

Recent theoretical proposals have argued that cobaltates with edge-sharing octahedral coordination can have significant bond-dependent exchange couplings thus offering a platform in 3$d$ ions for such physics beyond the much-explored…

Relative $K$ x-ray intensities of $Mn$ in $Mn$, $MnO_{2}$, $LaMnO_{3}$ and $La_{0.7}B_{0.3}MnO_{3}$ ($B$ = $Ca$, $Sr$, and $Ce$) systems have been measured following excitation by 59.54 keV $\gamma$-rays from a 200 mCi $^{241}$Am…

We have performed extensive ab initio calculations to investigate phonon dynamics and their possible role in superconductivity in BaFe2As2 and related systems. The calculations are compared to inelastic neutron scattering data that offer…

Nematic orders emerge nearly universally in iron-based superconductors, but elucidating their origins is challenging because of intimate couplings between orbital and magnetic fluctuations. The iron-based ladder material BaFe2S3, which…

Using Monte-Carlo simulations of X-ray flare distributions across the accretion disk of active galactic nuclei (AGN), we obtain modeling results for the energy-dependent fractional variability amplitude. Referring to previous results of…

We present an X-ray diffraction study of the quasi-2D conductors a-(BEDTTTF)2MHg(SCN), with M=K and Rb. They exhibit a phase transition of the density wave type at TDW=8-10K and 12-13K respectively, evidenced by magnetoresistivity, specific…

We present high-field magnetization and $^{79}$Br nuclear quadrupole resonance (NQR) and $^{125}$Te nuclear magnetic resonance (NMR) studies in the weakly coupled Cu$^{2+}$ ($S=1/2$) tetrahedral system Cu$_2$Te$_2$O$_5$Br$_2$. The…

Aims. We report the first detailed X-ray study of the supernova remnant (SNR) G304.6+0.1, achieved with the XMM-Newton mission. Methods. The powerful imaging capability of XMM-Newton was used to study the X-ray characteristics of the…