Related papers: The Phase Diagram GdF3-LuF3
We present a study of the structural phase transition, mechanical and thermodynamic properties of UO$_{2}$ by means of the local density approximation (LDA)$+U$ approach. A phase transition pressure of 40 GPa, which agrees well with the…
We study Kosterlitz-Thouless (KT) transitions of the Larkin-Ovchinnikov (LO) phase for a two-dimensional system composed of coupled one-dimensional tubes of fermions. The LO phase here is characterized by a stripe structure (periodic in…
We report investigation of structural phase transitions in technologically important material sodium niobate as a function of temperature on heating over 300-1075 K. Our high resolution powder neutron diffraction data show variety of…
Solid solutions of (1-x)LaFeO3-(x)PbTiO3 (0<x<1) have been prepared by conventional solid-state reaction. These complex perovskites have been studied by means of X-ray (XRPD) and neutron powder (NPD) diffraction, complemented with…
We report on the lattice evolution of BiFeO3 as function of temperature using far infrared emissivity, reflectivity, and X-ray absorption local structure. A power law fit to the lowest frequency soft phonon in the magnetic ordered phase…
We report the phase diagram of (Ba1-xCax)(Zr0.1Ti0.9)O3 solid solution. It is found that substitution of smaller Ca ions for Ba ions can slightly increase the cubic-tetragonal(T) para-ferroelectric phase transition temperature and strongly…
Antiferromagnetic, Mott insulator, d-wave and gossamer superfluid phases are calculated for 2D square lattices from the extended Hubbard (t-J-U) model using the Gutzwiller projection method and renormalized mean field theory. Phase…
We explore phase equilbria on the MgO-Fe join as a prototype of lithophile-core interaction in terrestrial planets. Our simulations, based on density functional theory, are based on a two-phase method: fluids of initially pure MgO and Fe…
A tetragonal phase is predicted for Hf2O3 and Zr2O3 using density functional theory. Starting from atomic and unit cell relaxations of substoichiometric monoclinic HfO2 and ZrO2, such tetragonal structures are only reached at zero…
We investigate the SU($N$) Hubbard model for the multi-component fermionic optical lattice system, combining dynamical mean-field theory with the continuous-time quantum Monte Carlo method. We obtain the finite temperature phase diagrams…
Plasma enhanced atomic layer deposition was used to deposit thin films of Ga2O3 on to c-plane sapphire substrates using triethylgallium and O2 plasma. The influence of substrate temperature and plasma processing parameters on the resultant…
The lattice parameters, lattice stability and phonon dispersion curves of five proposed phases of Ti: alpha, beta, gamma, delta and omega are investigated within DFT. It is found that the sequence of high pressure phases at zero temperature…
The present work aims to describe, within a single phenomenological approach, the specific sequence of phase transitions observed in the rare-earth manganites RMnO3 at zero magnetic field. It is shown that a single integrated description of…
We present a comparative far-infrared reflection spectroscopy study of phonons, phase transitions, spin-phonon and electron-phonon interactions in isostructural multiferroic iron borates of gadolinium and terbium. The behavior of phonon…
The effect of Pd doping on the superconducting phase diagram of the unconventional superconductor UPt3 has been measured by (magneto)resistance, specific heat, thermal expansion and magnetostriction. Experiments on single- and…
We present a study of the thermodynamic and physical properties of Ta5Si3 compounds by means of density functional theory based calculations. Among the three different structures (D8m, D8l, D88), the D8l structure (Cr5B3-prototype) is the…
The elastic, thermodynamic, and electronic properties of fluorite RuO_2 under high pressure are investigated by plane-wave pseudopotential density functional theory. The optimized lattice parameters, elastic constants, bulk modulus, and…
We present a finite-temperature diagrammatic perturbation theory of third harmonic generation (THG) in doped graphene. We carry out calculations of the third-order conductivity in the scalar potential gauge, highlighting a subtle…
$\alpha$-Li$_3$PS$_4$ is a promising solid-state electrolyte with the highest ionic conductivity among its polymorphs. However, its formation presents a thermodynamic paradox: the $\alpha$-phase is the equilibrium phase at high temperature…
In a recent Letter, Gloos et al have suggested that the heavy fermion superconductor, UPd_2Al_3, has a transition in magnetic field from the normal state to an inhomogeneous superconducting state, known as the LOFF state, followed at lower…