Atomistic origins of the limited phase stability of Cs+-rich FAxCs(1-x)PbI3 mixtures
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We have solved and refined the crystal structure of the orthorhombic gamma-phase of Ca(BD4)(2) by combined synchrotron X-ray powder diffraction, neutron powder diffraction, and ab initio calculations. Among five structural candidates giving the same qualit ...
In this paper we evaluate the free energy of the dilute p-spin model at finite temperature. Franz et al gave the first step to rigourize the replica solution for the dilute p-spin model by proving that the solution given by the Parisi replica scheme is a l ...
Building on recent neutron and NMR experiments, we investigate the field-induced exotic criticality observed in the frustrated compound BaCuSi2O6 using a frustrated model with two types of bilayers. A semiclassical treatment of the effective hard-core boso ...
We derived an orbital dependent Kohn-Sham based scheme for the correction of the self-interaction error in DFT, which is particularly suited for the study of open shell molecular systems. Our approach is based on a weighted form of the Perdew and Zunger (P ...
We have performed density-functional theory (DFT) calculations of phase stability, formation energies of radiation defects in tungsten-based binaries W-Ta and W-V. These alloys are candidate for DEMO divertor applications because of their high melting poin ...
The contribution of the solvation energies to the assembly of polynuclear helicates reduces the free energy of intermetallic repulsion, DEMM, in condensed phase to such an extent that stable D3-symmetrical tetranuclear lanthanide-containing triplestranded ...
A novel experimental set-up was used to study superstable (magic) Ba-C-60 and K-C-60 compound clusters. The most stable systems observed cannot be rationalized by simple electronic or by geometrical shell filling arguments. Annealing the clusters past the ...
6,6-dimethylbicyclo[3.1.1]heptan-2-one, (1R)-(+)-nopinone, is a liquid at room temperature. It solidifies below 260 K to form an orientationally disordered body-centred cubic phase (a = 7.644 Å at 255 K), which transforms to an ordered structure below 240 ...
Surfactant-templated layered silicates are shown to possess complex compositional, structural, and dynamic features that manifest rich and interrelated order and disorder at molecular length scales. Temperature-dependent 1D and 2D solid-state Si-29 NMR mea ...
This paper reports a novel topotactic exchange reaction of the ethylenediammonium intercalated mixed-valent vanadyl phosphate, (H3NCH2CH2NH3)0.5[V4+0.45V5+0.55O2PO4{P(OH)2}0.483], with monovalent cations at room temperature. Alkali metal ions and other mon ...