Related papers: Effects of different metal cations on conformation…
Composition, atomic structure, and electronic properties of TM$_x$Mg$_y$O$_z$ clusters (TM = Cr, Ni, Fe, Co, $x+y \leq 3$) at realistic temperature $T$ and partial oxygen pressure $p_{\textrm{O}_2}$ conditions are explored using the {\em ab…
The specific heat of Nd(Y)Ba2Cu3Ox single crystals without substitution of Nd for Ba has been measured for various oxygen contents. In comparison with YBa2Cu3Ox, the maximum attainable transition temperature of the crystals is about 4 K…
The temperature and pressure dependent electrical resistivity rho(T,P) studies have been performed on BaMn2As2 single crystal in the 4.2 to 300 K range upto of 8.2 GPa to investigate the evolution of its ground state properties. The rho(T)…
Neutron powder diffraction studies of the crystal and magnetic structures of the magnetocaloric compound Mn1.1Fe0.9(P0.8Ge0.2) have been carried out as a function of temperature, applied magnetic field, and pressure. The data reveal that…
We investigated the interdependence of the effects of disorder and carrier correlations on the metal-insulator transition in two-dimensional electronic systems. We present a quantitative metal-insulator phase diagram. Depending on the…
Single crystalline Ba(Fe(1-x)TMx)2As2 (TM = Rh, Pd) series have been grown and characterized by structural, thermodynamic and transport measurements. These measurements show that the structural/magnetic phase transitions, found in pure…
Using a theory of polarizable fluids, we extend a variational treatment of an excess electron to the many-electron case corresponding to finite metal concentrations in metal-ammonia solutions (MAS). We evaluate dielectric, optical, and…
Accurate values of electric dipole (E1) amplitudes along with their uncertainties for a number of transitions among low-lying states of Mg$^+$, Ca$^+$, Sr$^+$, and Ba$^+$ are listed by carrying out calculations using a relativistic…
We investigate the electronic structure of 4d transition metal oxides, CaRuO3 and SrRuO3. The analysis of the photoemission spectra reveals significantly weak electron correlation strength (U/W ~ 0.2) as expected in 4d systems and resolves…
The recently developed method combining the configuration interaction and the coupled-cluster method was demonstrated to provide accurate treatment of correlation corrections in divalent atomic systems [M.S.Safronova, M.G.Kozlov, and…
We present a comprehensive study of CaCu$_3$Ru$_4$O$_{12}$ using bulk sensitive hard and soft x-ray spectroscopy combined with local-density approximation (LDA) + dynamical mean-field theory (DMFT) calculations. Correlation effects on both…
We show the differences in the stability of 3d-5d (NiPt and CuAu) and 3d-4d (NiPd and CuAg) alloys arise mainly due to relativistic corrections. The magnetic properties of disordered NiPd and NiPt alloys also differ due to these corrections…
Brownian Dynamics simulations are carried out to understand the effect of temperature and dielectric constant of the medium on microphase separation of charged-neutral diblock copolymer systems. For different dielectric media, we focus on…
We have studied the dependence of metal oxide properties in molecular dynamics (MD) simulations on the polarizability of oxygen ions. We present studies of both liquid and crystalline structures of silica (SiO2), magnesia (MgO) and alumina…
We have investigated the effect of Cu substitution in Eu2(Ir1-xCux)2O7 with the help of magnetic and transport property measurements. XPS measurement reveals that each Cu2+ converts Ir4+ to double amount of Ir5+ ions. The metal-insulator…
We present an ab-initio study of boron nitride as well as carbon allotropes. Their relative thermodynamic stabilities and structural phase transitions from low- to high-density phases are investigated. Pressure-temperature phase diagrams…
Iron-pnictides Ca(Fe1-xRhx)2As2 (x = 0, 0.035, and 0.19) were studied across the tetragonal-orthorhombic and uncollapsed to collapsed tetragonal phase transitions using Raman spectroscopy. The effect of the phase separation was observed in…
The interplay of charge, spin, and lattice degrees of freedom in matter leads to various forms of ordered states through phase transitions. An important subclass of these phenomena of complex materials is charge ordering (CO), mainly driven…
The elliptic flow (v2) pattern in terms of hadron mass and transverse momentum pT is qualitatively described for pT < 2 GeV/c by ideal hydrodynamics in Au + Au collisions at RHIC. In addition, for pT = 2 - 6 GeV/c the measured v2 follow a…
Polycrystalline Nd$_{1-x}$Eu$_{x}$NiO$_3$ ($0 \leq x \leq 0.5$) compounds were synthesized in order to investigate the character of the metal-insulator (MI) phase transition in this series. Samples were prepared through the sol-gel route…