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By using combination of detailed experimental studies, we identify the metastable and stable energy levels of EL2 in semi-insulating GaAs. These results are discussed in the light of the recently proposed models for stable and metastable…
Dielectric spectroscopy of CaCu3Ti4O12 was performed spanning broad ranges of temperature (10-300K) and frequency (0.5Hz-2MHz). We attribute the permittivity step-fall to the evolution of Kirkwood-Fr\"oehlich dipole-correlations; reducing…
By means of density-functional calculations, we systematically investigated 24 transition metals for possible metastable phases in body-centered tetragonal structure (bct), including face-centered cubic (fcc) and body-centered cubic (bcc)…
Thin films of perovskite Ruthenates of the general formula ARuO3 (A = Ca and Sr) are versatile electrical conductors for viable oxide electronics. They are also scientifically intriguing, as they exhibit non-trivial electromagnetic ground…
Low-cost transition metal high-entropy nanoalloys are emerging as sustainable alternatives to platinum group electrocatalysts. Synthesis conditions of single-phase solid solutions can alter phase stability, causing surface composition…
Below the melting temperature $T_m$ crystals are the stable phase of typical elemental or molecular systems. However, cooling down a liquid below $T_m$, crystallization is anything but inevitable. The liquid can be supercooled, eventually…
Fast-cooling after sintering or annealing of BiFeO3-BaTiO3 mixed oxide ceramics yields core-shell structures that give excellent functional properties, but their precise phase assemblage and nanostructure remains an open question. By…
Interatomic potentials of uranium dioxide are investigated on their applicability to model structural stabilities beyond fluorite phase by comparing with ab-initio results. A high pressure cotunnite phase and loosely stacking virtual…
Using density-functional theory we assess the stability of bulk and surface oxides of the late 4d transition metals in a ``constrained equilibrium'' with a gas phase formed of O2 and CO. While the stability range of the most stable bulk…
The conversion of $\mathrm{CO_2}$ into useful products such as methanol is a key strategy for abating climate change and our dependence on fossil fuels. Developing new catalysts for this process is costly and time-consuming and can thus…
Depopulation of the Mn$^{2+}$ state in ZnO:Mn upon illumination, monitored by quenching of the Mn$^{2+}$ EPR signal intensity, was observed at temperatures below 80~K. Mn$^{2+}$ photoquenching is shown to result from the Mn$^{2+}$ $\to$…
Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…
In underdoped cuprate high $T_{\mathrm{c}}$ superconductors, various local orders and symmetry breaking states, in addition to superconductivity, reside in the CuO$_2$ planes. The confinement of the CuO$_2$ planes can therefore play a…
The Fe-Si-O ternary system, central to modeling the interiors of terrestrial planets, remains poorly constrained at Terapascal (TPa) pressures characteristic of super-Earth mantles. Using a combination of crystal-structure prediction and ab…
In this work we investigate the dissociation of CO$_2$ on Cu(110) by performing density functional theory calculations using the vdW-DF2 exchange-correlation functional, with a potential energy surface parameterized using artificial neural…
Cubic zinc oxide (rs-ZnO), metastable under normal conditions, was synthesized from the wurtzite modification (w-ZnO) at 7.7 GPa and ~800 K in the form of nanoparticles isolated in the NaCl matrix. The phase transition rs-ZnO \rightarrow…
We investigate quasicrystal-forming soft matter using a two-scale phase field crystal model. At state points near thermodynamic coexistence between bulk quasicrystals and the liquid phase, we find multiple metastable spatially localized…
Increasing anthropogenic carbon dioxide (CO$_2$) emissions have led to rising global temperatures and climate change. Using earth-abundant metal-oxide catalysts such as Cu$_2$O for reducing CO$_2$ through RWGS reaction seems lucrative. In…
Icosahedral quasicrystals spontaneously form from the melt in simulations of Al--Cu--Fe alloys. We model the interatomic interactions using oscillating pair potentials tuned to the specific alloy system based on a database of density…
A second-principles effective interatomic potential is introduced for the prototypical perovskite CaTiO$_3$ (CTO), relying on a Taylor polynomial expansion of the Born-Oppenheimer energy surface around the cubic reference structure, in…