相关论文: Ionic-liquid-like local structure in $LiNO_3-Ca(NO…
Neutron scattering has been used to investigate the crystal structure and lattice dynamics of superconducting Na0.3CoO2 1.4(H/D)2O, and the parent Na0.3CoO2 material. The structure of Na0.3CoO2 consists of alternate layers of CoO2 and Na…
Electronic structure of NdNiO3 and YNiO3 are calculated by using LSDA+U method with rotational invariance. No orbital order on Ni sites is observed in both systems but different charge orderings. In a small distorting system NdNiO3, all Ni…
Elastic neutron scattering experiments performed in semi-conducting La(1-x)Ca(x)MnO3 single crystals (x=0.05, 0.08), reveal new features in the problem of electronic phase separation and metal insulator transition. Below TN, the observation…
The local structure of liquid water plays a key role in determining the anomalous properties of water. We run all-atom simulations for three microscopic water models, and use multiple order parameters to analyse the local structure of…
X-ray absorption fine structure measurements of the Sr and La K edges of the solid solution La(1-x)Sr(x)MnO(3) reveal a consistent deviation from a random distribution of Sr at the La/Sr sites for x~0.3. Local structural disorder on the…
This article contains data on structural characterization of the [C2Mim][NTf2] in bulk and in nano-confined environment obtained using MD simulations. These data supplement those presented in the paper Insights from Molecular Dynamics…
The electronic structure of crystalline CdTe, CdO, $\alpha$-TeO$_2$, CdTeO$_3$ and Cd$_3$TeO$_6$ is studied by means of first principles calculations. The band structure, total and partial density of states, and charge densities are…
In this work, the structural stability and the electronic properties of LiNiBO 3 and LiFe x Ni (1-x) BO 3 are studied using first principle calculations based on density functional theory. The calculated structural parameters are in good…
The electronic structure of interfaces between LaAlO$_3$ and SrTiO$_3$ is studied using local spin density approximation (LSDA) with intra-atomic Coulomb repulsion (LSDA+U). We find that the nature of the interface metallic states is…
Understanding the hydration and diffusion of ions in water at the molecular level is a topic of widespread importance. The ammonium ion (NH$_4^+$) is an exemplar system that has received attention for decades because of its complex…
Longitudinal ternary and binary fission barriers of $^{36}$Ar, $^{56}$Ni and $^{252}$Cf nuclei have been determined within a rotational liquid drop model taking into account the nuclear proximity energy. For the light nuclei the heights of…
Three solid solutions of [CH$_3$NH$_3$]Co$_x$Ni$_{1-x}$(HCOO)$_3$, with $x$ = 0.25 (1), 0.50 (2) and 0.75 (3), were synthesized and their nuclear structures and magnetic properties were characterized using single crystal neutron diffraction…
Nearly 30 years after the first detailed studies of low-ionization structures (LISs) in planetary nebulae (PNe), we perform a statistical analysis of their physical, chemical and excitation properties, by collecting published data in the…
We studied the crystal and magnetic structure of the La$_{1-x}$Ca$_{x}$MnO$_{3}$ compound for $(0.11\leq x\leq 0.175)$ using stoichiometric samples. For $x<0.13$ the system's ground state is insulating canted antiferromagnetic. For $0.13\le…
The structure of a new member of the AxCoO2 x nH2O family (A=Li,Na,K) was determined by high-resolution synchrotron X-ray powder diffraction. Layered lithium cobalt oxide hydrate LixCoO2 x 2H2O crystallizes in a disordered monoclinic…
Progress in electrochemical applications of ionic liquids builds on an understanding of electrical double-layer. This computational study focuses on structure-determined quantities -- maximum packing density, potentials and capacitances --…
We report a polarized ultrafast pump-probe study of the normal-state electronic dynamics in bilayer La$_3$Ni$_2$O$_7$ and trilayer La$_4$Ni$_3$O$_{10}$ single crystals at ambient pressure. While both nickelates exhibit density-wave (DW)…
We have characterized the physical structure and chemical composition of two close-to-round starless cores in Taurus-Auriga, L1498 and L1517B. Our analysis is based on high angular resolution observations in at least two transitions of NH3,…
An open question is whether the liquid and glassy phases of water are thermodynamically distinct or continuous. Here we address this question using molecular dynamics simulations in comparison with neutron scattering experiments to study…
Ab initio molecular dynamics simulation is used to study the structure and electronic properties of the liquid Ga-Se system at the three compositions Ga$_2$Se, GaSe and Ga$_2$Se$_3$, and of the GaSe and Ga$_2$Se$_3$ crystals. The calculated…