Search results for "PHASE-TRANSITIONS"
showing 10 items of 17 documents
Cation Environment of BaCeO3−Based Protonic Conductors II: New Computational Models
2011
Quantum chemical calculations have been carried out to simulate Y-doped BaCeO(3) derivatives. Hartree-Fock energy functional was used to study octahedral site environments embedded in a Pmcn orthorhombic framework, showing local arrangement characterized by Ce-O-Ce, Ce-O-Y, and Y-O-Y (Z-O-Ξ) configurations and including or not hydrogen close to the moieties encompassing those configurations. The latter are, in fact, representative of - and, in our modeling approach, were treated as - local arrangements that could be found in Y:BaCeO(3)-doped materials. The geometrical optimizations performed on the structural models and a detailed orbital analysis of these systems allowed us to confirm and …
Spin crossover behavior in a series of iron(III) alkoxide complexes.
2015
The synthesis, crystal structures, magnetic behavior, and electron paramagnetic resonance studies of five new FeIII spin crossover (SCO) complexes are reported. The [FeIIIN5O] coordination core is constituted of the pentadentate ligand bztpen (N5) and a series of alkoxide anions (ethoxide, propoxide, n-butoxide, isobutoxide, and ethylene glycoxide). The methoxide derivative previously reported by us is also reinvestigated. The six complexes crystallize in the orthorhombic Pbca space group and show similar molecular structures and crystal packing. The coordination octahedron is strongly distorted in both the high- and low-temperature structures. The structural changes upon spin conversion ar…
Crystal Chemistry of CdIn2S4, MgIn2S4, and MnIn2S4 Thiospinels under High Pressure
2012
We report X-ray diffraction measurements in CdIn2S4, MgIn2S4, and MnIn2S4 thiospinels at room temperature and high pressures. The pressure dependences of the structural parameters have been determined and compared to those from theoretical calculations. It is found that the three thiospinels have similar bulk moduli (B-0) between 75 and 80 GPa (B-0' similar to 3). The degree of inversion of these thiospinels has also been determined. The three thiospinels undergo a phase transition toward a defect LiTiO2-type structure above 9.5, 8.3, and 6.8 GPa in CdIn2S4, MgIn2S4, and MnIn2S4, respectively. Interestingly, the low- and high-pressure phases belong to the same symmetry group (Fd-3m), the tr…
Evidence for a Smooth Onset of Deformation in the Neutron-Rich Kr Isotopes
2012
The neutron-rich nuclei Kr94,96 were studied via projectile Coulomb excitation at the REX-ISOLDE facility at CERN. Level energies of the first excited 2 + states and their absolute E2 transition strengths to the ground state are determined and discussed in the context of the E(21+) and B(E2;21+→01+) systematics of the krypton chain. Contrary to previously published results no sudden onset of deformation is observed. This experimental result is supported by a new proton-neutron interacting boson model calculation based on the constrained Hartree-Fock-Bogoliubov approach using the microscopic Gogny-D1M energy density functional. © 2012 American Physical Society.
Structural study of α-Bi2O3 under pressure
2013
An experimental and theoretical study of the structural properties of monoclinic bismuth oxide (alpha-(BiO3)-O-2) under high pressures is here reported. Both synthetic and mineral bismite powder samples have been compressed up to 45 GPa and their equations of state have been determined with angle-dispersive x-ray diffraction measurements. Experimental results have been also compared with theoretical calculations which suggest the possibility of several phase transitions below 10 GPa. However, experiments reveal only a pressure-induced amorphization between 15 and 25 GPa, depending on sample quality and deviatoric stresses. The amorphous phase has been followed up to 45 GPa and its nature di…
Compression of Silver Sulfide: X-ray Diffraction Measurements and Total-Energy Calculations
2012
[EN] Angle-dispersive X-ray diffraction measurements have been performed in acanthite, Ag2S, up to 18 GPa in order to investigate its high-pressure structural behavior. They have been complemented by ab initio electronic structure calculations. From our experimental data, we have determined that two different high-pressure phase transitions take place at 5 and 10.5 GPa. The first pressure-induced transition is from the initial anti-PbCl2-like monoclinic structure (space group P2(1)/n) to an orthorhombic Ag2Se-type structure (space group P2(1)2(1)2(1)). The compressibility of the lattice parameters and the equation of state of both phases have been determined. A second phase transition to a …
The Ferroelectric Photo-Groundstate of SrTiO$_3$: Cavity Materials Engineering
2021
Significance Controlling collective phenomena in quantum materials is a promising route toward engineering material properties on demand. Strong THz lasers have been successful at inducing ferroelectricity in S r T i O 3 . Here we demonstrate, from atomistic calculations, that cavity quantum vacuum fluctuations induce a change in the collective phase of S r T i O 3 in the strong light–matter coupling regime. Under these conditions, the ferroelectric phase is stabilized as the ground state, instead of the quantum paraelectric one. We conceptualize this light–matter hybrid state as a material photo ground state: Fundamental properties such as crystal structure, phonon frequencies, and the col…
Classical and Quantum Annealing in the Median of Three Satisfiability
2011
We determine the classical and quantum complexities of a specific ensemble of three-satisfiability problems with a unique satisfying assignment for up to N = 100 and 80 variables, respectively. In the classical limit, we employ generalized ensemble techniques and measure the time that a Markovian Monte Carlo process spends in searching classical ground states. In the quantum limit, we determine the maximum finite correlation length along a quantum adiabatic trajectory determined by the linear sweep of the adiabatic control parameter in the Hamiltonian composed of the problem Hamiltonian and the constant transverse field Hamiltonian. In the median of our ensemble, both complexities diverge e…
Effect of nanostructuration on the spin crossover transition in crystalline ultrathin films† †Electronic supplementary information (ESI) available: M…
2019
Film thickness and microstructure critically affect the spin crossover transition of a 2D coordination polymer.
Field-induced ordering phenomena and non-local elastic compliance in two-dimensional colloidal crystals
2008
Ordering phenomena in colloidal dispersions exposed to external one-dimensional, periodic fields or under confinement are studied systematically by Monte Carlo computer simulations. Such systems are useful models for the study of monolayers on a substrate. We find that the interaction with a substrate potential completely changes the miscibility of a binary, hard disc mixture at low external field amplitudes. The underlying ordering mechanisms leading to this laser-induced de-mixing differ, depending on which components interact with the substrate potential. Generic effects of confinement on crystalline order in two dimensions are studied in a model system of point particles interacting via…