Related papers: Surface phase diagram of CsSnI$_3$ from first-prin…
Silver-based chalcohalide anti-perovskites (CAP), Ag$_{3}$BC (B = S, Se; C = Cl, Br, I), represent an emerging family of energy materials with intriguing optoelectronic, vibrational and ionic transport properties. However, the structural…
The emerging interest in tin-halide perovskites demands a robust understanding of the fundamental properties of these materials starting from the earliest steps of their synthesis. In a first-principles work based on time-dependent…
Nitride perovskites are an emerging class of materials that have been predicted to display a range of interesting physics and functional properties, but they are under-explored due to the difficulty of synthesizing oxygen-free nitrides.…
Under external stimuli, lead halide perovskites exhibit large atomic fluctuations, impacting optical and electron transport properties that affect device performance in operational settings. However, a thorough understanding of the atomic…
Quaternary mixed-metal chalcohalides (Sn$_2$BCh$_2$X$_3$) are emerging as promising lead-free perovskite-inspired photovoltaic absorbers. Motivated by recent developments of a first Sn$_2$BCh$_2$X$_3$-based device, we used density…
Starting from light to superheavy nuclei, we have calculated the effective surface properties such as the symmetry energy, neutron pressure, and symmetry energy curvature using the coherent density fluctuation model. The isotopic chains of…
There has been growing interest in perovskite BaSnO3 due to its desirable properties for oxide electronic devices including high electron mobility at room temperature and optical transparency. As these electronic and optical properties…
The influence of the texture of a hydrophobic surface on the electro-osmotic slip of the second kind and the electrokinetic instability near charge-selective surfaces (permselective membranes, electrodes, or systems of micro- and…
Low stability of organic-inorganic perovskite (CH3NH3PbI3) solar cells in humid air environments is a serious drawback which could limit practical application of this material severely. In this study, from real-time spectroscopic…
The phase purity and the lattice dynamics in bulk EuTiO3 were investigated both microscopically, using X-ray and neutron diffraction, 151-Eu-M\"ossbauer spectroscopy, and 151-Eu nuclear inelastic scattering, and macroscopically using…
As progress is made on thin-film synthesis of Heusler compounds, a more complete understanding of the surface will be required to control their properties, especially as functional heterostructures are explored. Here, the surface…
Superconducting thin films of niobium have been extensively employed in transmon qubit architectures. Although these architectures have demonstrated remarkable improvements in recent years, further improvements in performance through…
In this work, theoretical investigation of cubic Pm-3m phase RbGeO3 germanate perovskite using plain wave basis, density function theory (DFT) is conducted. DFT modelling calculations, clearly shows that this perovskite exhibits…
The halide perovskites have truly emerged as efficient optoelectronic materials and show the promise of exhibiting nontrivial topological phases. Since the bandgap is the deterministic factor for these quantum phases, here we present a…
Cobalt silicide (CoSi2) islands have been formed by the deposition of thin films (~0.1 to 0.3 nm) of cobalt on clean Si(111) and Si(100) substrates in ultrahigh vacuum (UHV) followed by annealing to ~880 degrees C. Conducting atomic force…
We provide a first-principles modeling of the beta-Ga2O3/3C-SiC interface that takes into account the reconstructions occurring at the 3C-SiC (001) surface by oxidation, aiming to mimic the actual deposition process under the best…
In this paper we provide an accurate high-pressure structural and optical study of MAPbI3 hybrid perovskite. Structural data show the presence of a phase transition towards an orthorhombic structure around 0.3 GPa followed by full…
The hybrid halide perovskite CH3NH3PbI3 exhibits a complex structural behaviour, with successive transitions between orthorhombic, tetragonal and cubic polymorphs at ca. 165 K and 327 K. Herein we report first-principles lattice dynamics…
A study of the Fermi surface of the putative topological semimetal Pd$_3$Pb has been carried out using Shubnikov-de Haas (SdH) oscillations measured in fields of up to 60 T. Pd$_3$Pb has garnered attention in the community due to a peculiar…
We analyze the electrostatic stability of insulating surfaces in the framework of the bulk modern theory of polarization. We show that heuristic arguments based on a fully ionic limit find formal justification at the microscopic level, even…