Related papers: First principles based atomistic modeling of phase…
A ferromagnetic insulating (FM-I) state in Pr0.75Ca0.25MnO3 has been studied by neutron scattering experiment and theoretical calculation. The insulating behavior is robust against an external magnetic field, and is ascribed to neither the…
Tetramethylammonium (TMA) cadmium azide, is a new perovskite-like compound which undergoes a series of first-order phase transitions, including a ferroelastic transition above room temperature. Understanding the order-disorder structural…
Pre-existing density of states for a Quark-Gluon Phase, based on Thomas-Fermi and Bethe mode, is expanded by incorporation of new variables. Results from recent study indicate that perturbations in the form of a finite non-zero chemical…
Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g. planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement…
In this study, an efficient first-principles approach for calculating the thermodynamic properties of mixed metal oxides at high temperatures is demonstrated. More precisely, this procedure combines density functional theory and harmonic…
Pd$_{1-x}$Ni$_x$ alloy system is an established ideal transition metal system possessing a composition induced paramagnetic to ferromagnetic quantum phase transition (QPT) at the critical concentration $x_c \sim$ 0.026 in bulk. A…
The molecular conductors [M(tmdt)$_2$] (M=Ni, Pt) consisting of single molecular species are investigated with $^{13}$C NMR and $^1$H NMR. The temperature dependences of $^{13}$C NMR shift and relaxation rate provide microscopic evidences…
We investigate the structural stability and magnetic properties of cubic, tetragonal and hexagonal phases of Mn3Z (Z=Ga, Sn and Ge) Heusler compounds using first-principles density-functional theory. We propose that the cubic phase plays an…
The dynamical and thermodynamic phase stabilities of the stoichiometric compound CrN including different structural and magnetic configurations are comprehensively investigated using a first-principles density-functional-theory (DFT) plus U…
We present a quantitative analysis of the phonon lineshapes obtained by neutron inelastic scattering methods in the relaxor ferroelectric Pb(Mg1/3Nb2/3)O3 (PMN). Differences in the shapes and apparent positions of the transverse acoustic…
The work presents the electronic structure, spin state and optical properties of TM-dinuclear molecules (TM = Cr, Mn, Fe, Co, and Ni) which was modelled according to the recently reported Pt$^{II}$-dinuclear complex…
Atomistic spin model simulations are immensely useful in determining temperature dependent magnetic prop- erties, but are known to give the incorrect dependence of the magnetization on temperature compared to exper- iment owing to their…
As a first step towards understanding the morphology of PdO crystals we performed a systematic full-potential density-functional theory study of all possible 1 x 1 terminations of the low-index surfaces of tetragonal PdO. Applying the…
Structural phase transformations of [110] electric field cooled Pb(Mg1/3Nb2/3)O3-30%PbTiO3 (PMN-30%PT) crystals have been performed by x-ray diffraction in a field-cooled (FC) condition. A phase sequence of…
Ferroelectric soft mode in Pb(Mg1/3Nb2/3)O3 (PMN) has been clearly resolved by precision Raman scattering measurements for the first time. A polarization direction of the incident laser was chosen along [110] in cubic configuration in order…
(1-x)Pb(Fe1/2Nb1/2)O3-PbTiO3(PFN-xPT)Ceramics with x = 0.13 sintered at 1473K show diffuse phase transition and very high dielectric constant at lower frequencies.The high value of dielectric constant at lower frequencies is shown to be due…
Structural and magnetic properties have been studied for polycrystalline Zn_{1-x}TM_xO, where TM (transition metal ions) = Mn, Fe, and Co. No bulk ferromagnetism was observed for single-phase materials, contrary to the existing theories.…
Tetragonal distorted spinel of CuMn2-xTixO4 (x = 0, 0.25 and 0.50) was prepared by solid state reaction method followed by neutron diffraction, FTIR spectroscopy, dielectric spectroscopy and magnetization measurements. The neutron…
Neutron and x-ray scattering studies on relaxor ferroelectric systems Pb(Zn$_{1/3}$Nb$_{2/3}$)O$_3$ (PZN), Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_3$ (PMN), and their solid solutions with PbTiO$_3$ (PT) have shown that inhomogeneities and disorder play…
Pb(Mg1/3Nb2/3)O3-PbTiO3 solid solution (PMN(1-x)-PTx) ceramics with 0 <x<1 have been prepared by homo-epitaxial templated grain growth (HTGG) using cubic PMN-PT single crystal seeds as templates and nanoparticles for thes ceramic matrix.…