Pressure-Induced Phase Transitions in Micro-, Submicro-, and Nanocrystalline NaNbO3
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We study the phase diagram of an effective ion model of fully ionized hydrogen at ultra-high pressure. We assume that the protons interact with a screened Coulomb potential derived from a static linear response theory. This model accurately reproduces the ...
The solid solution of (x)Ba0.7Ca0.3TiO3-(1-x)BaZr0.2Ti0.8O3 is known to exhibit high piezoelectric constants. Discrepancies in the reported phase transitions and structure around room temperature, however, have complicated the understanding of the enhanced ...
Ferroelectric orthorhombic lead metaniobate (PbNb2O6) is known to be metastable with respect to the thermodynamically stable nonferroelectric rhombohedral polymorph. The high-temperature tetragonal to low temperature rhombohedral phase transition is recons ...
BiTeI is a giant Rashba spin splitting system, in which a noncentrosymmetric topological phase has recently been suggested to appear under high pressure. We investigated the optical properties of this compound, reflectivity and transmission, under pressure ...
Fe-rich natural orthopyroxenes with compositions of (Mg0.61Fe0.38Ca0.01)SiO3 (Fe#38) and (Mg0.25Fe0.74Ca0.01)SiO3 (Fe#74) were studied at pressures up to 155 GPa and temperatures up to 3000 K. Single-phase orthorhombic GdFeO3-type perovskite was synthesize ...
Recent progress in simulation methodologies and in computer power allow first-principles simulations of condensed systems with Born–Oppenheimer electronic energies obtained by quantum Monte Carlo methods. Computing free energies and therefore getting a qua ...
Ferroelectric perovskites exhibit superior dielectric, piezoelectric and ferroelectric properties. Architecting ferroelectrics in the small scale holds interest in both application and fundamental research. Compared to their 2D counterparts – thin films, f ...
VOCI develops magnetic order below T-N=80.3(3) K. Employing single-crystal x-ray diffraction and powder neutron diffraction it is shown that the magnetic phase transition is accompanied by a small, temperature-dependent monoclinic lattice distortion with g ...
A 2D phase-field model has been developed in order to describe the morphology of a pore forming within interdendritic liquid channels and the geometrical effect of mechanical contacts with neighboring solid. The distribution of the solid, liquid and gas ph ...
Being a giant bulk Rashba semiconductor, the ambient-pressure phase of BiTeI was predicted to transform into a topological insulator under pressure at 1.7-4.1 GPa [Nat. Commun. 2012, 3, 679]. Because the structure governs the new quantum state of matter, i ...