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Nelson et al. [Phys. Rev. B 95, 054118 (2017)] recently have reported first-principles calculations on the behaviour of group-II difluorides (BeF$_{2}$, MgF$_{2}$, and CaF$_{2}$) under high-pressure and low- and high-temperature conditions.…
We recently proposed a high-pressure and high-temperature P-62m-symmetry polymorph for CaF2 on the basis of ab-initio random structure searching and density-functional theory calculations [Phys. Rev. B 95, 054118 (2017)]. We revisit this…
In this supplemental document we explain the details of our ab initio density functional theory calculations and crystal structure searches performed in CaF2 under pressure. Also we report the computed P-dependence of the formation energy…
We present a combined experimental and computational first-principles study of the superionic and structural properties of CaF2 at high P-T conditions. We observe an anomalous superionic behavior in the low-P fluorite phase that consists in…
We investigate the high-pressure behaviour of beryllium, magnesium and calcium difluorides using ab initio random structure searching and density functional theory (DFT) calculations, over the pressure range 0-70 GPa. Beryllium fluoride…
There has been a recent controversy about the high pressure polymorphism of Hafnium (Hf). Unlike, the earlier known {\alpha} $\rightarrow$ {\omega} structural transition at 38 $\pm$ 8 GPa, Hrubiak et al (2012) did not observe it till 51…
We study the phase diagram of calcium fluoride (CaF2) under pressure using classical molecular dynamic simulations performed with a simple pairwise interatomic potential of the Born-Mayer-Huggings form. Our results obtained under conditions…
Phase diagrams chart material properties with respect to one or more external or internal parameters such as pressure or magnetisation; as such, they play a fundamental role in many theoretical and applied fields of science. In this work,…
Studying the effect of high pressure (exceeding 10 kbar) on the structure of solids allows to gain deeper insight in the mechanism governing crystal structure stability. Here we report a study on the high-pressure behaviour of zinc…
Fedorov has written a Comment on our recent paper J. Phys. Chem. C 112, 1267 (2018) in which he suggests that the transformation from a normal ($\alpha$) to a superionic ($\beta$) state occurring in type-II fast-ion conductors (e.g.,…
The phase stability and equilibria of carbon dioxide is investigated from 125 -- 325K and 1 -- 10,000 atm using extensive molecular dynamics (MD) simulations and the Two-Phase Thermodynamics (2PT) method. We devise a direct approach for…
Fluorite oxides such as HfO$_2$ exhibit rich and tunable phase behavior, making them promising candidates for next generation electronic devices. A key challenge is to design amorphous HfO$_2$-based high-$k$ materials with both structural…
Density functional perturbation theory calculations of alpha-quartz using extended norm conserving pseudopotentials have been used to study the elastic properties and phonon dispersion relations along various high symmetry directions as a…
Well-tempered metadynamics simulations are employed to explore the phase diagram of ZIF-4, a porous crystalline metal-organic framework of industrial relevance. Despite the vast amount of experimental efforts, the phase diagram that…
We perform detailed comparison of the semi-analytic halo model predictions with measurements in numerical simulations of the two and three point correlation functions (3PCF), as well as power spectrum and bispectrum. We discuss the accuracy…
Hafnia (HfO2) is a silicon-compatible dielectric material, yet stabilizing its desired but metastable ferroelectric phase remains challenging. Phase stability predictions by density functional theory (DFT) have provided crucial guidance,…
Coherent manipulation of atomic states is a key concept in high-precision spectroscopy and used in atomic fountain clocks and a number of optical frequency standards. Operation of these standards can involve a number of cyclic switching…
We report high pressure powder synchrotron x-ray diffraction studies on MFe2As2 (M=Ba, Ca) over a range of temperatures and pressures up to about 56 GPa using a membrane diamond anvil cell. A phase transition to a collapsed tetragonal phase…
As a follow up to the previous talk about the beta function of SU(3) gauge theory with Nf=2 symmetric representation (clover) fermions [arXiv:0809.2885 [hep-lat]], we describe our explorations of the beta-kappa plane, away from the massless…
We describe low-lying collective excitations of atomic nuclei with the multi-reference covariant density functional theory, and combine them with coupled-channels calculations for heavy-ion fusion reactions at energies around the Coulomb…