Related papers: First-principles evaluation of Multi-valent cation…
It is of great importance to develop inorganic solid electrolytes with high ionic conductivity, thus enabling solid state Li-ion batteries to address the notorious safety issue about the current technology due to use of highly flammable…
Present atomic theory provides accurate and reliable results for atoms with a small number of valence electrons. However, most current methods of calculations fail when the number of valence electrons exceeds four or five. This means that…
Multi-principal-element alloys, including high-entropy alloys, experience segregation or partially-ordering as they are cooled to lower temperatures. For Ti$_{0.25}$CrFeNiAl$_{x}$, experiments suggest a partially-ordered B2 phase, whereas…
Pitting corrosion is a much-studied and technologically relevant subject. However, the fundamental mechanisms responsible for the breakdown of the passivating oxide layer are still subjects of debate. Chloride anions are known to accelerate…
Various MSr2YCu2Oz (M1212 with M = Fe, Co, Al and Ga) compounds have been synthesized through a solid state reaction route. All these compounds are derived from the basic CuBa2YCu2O7 structure. Rietveld structural refinement of the…
Layered lithium intercalating transition metal (TM) oxides are promising cathode materials for Li-ion batteries. Here we scrutinize the recently developed strongly constrained and appropriately normed (SCAN) density functional method to…
Configuration interaction (CI) calculations in atoms with two valence electrons, carried out in the V(N-2) Hartree-Fock potential of the core, are corrected for core-valence interactions using many-body perturbation theory (MBPT). Two…
A theory is constructed for dense ionic solutions near charged planar walls that is valid for strong inter-ionic correlations. This theory predicts a fluctuation-induced, first-order transition and spontaneous charge density ordering at the…
We present a comprehensive study of the electronic transitions in neutral cadmium (Cd I) with a focus on forbidden transitions, motivated by recent advances in laser technology and the growing relevance of cadmium in quantum gas research,…
A model for ionization and recombination collisions in a multifluid plasma is formulated using the framework introduced in previous work [{Phys. Plasmas} \textbf{22}, 093512 (2015)]. The exchange source terms for density, momentum and…
We present a modified version of the Judd-Ofelt theory, which describes the intensities of f-f transitions by trivalent lanthanide ions (Ln$^{3+}$) in solids. In our model, the properties of the dopant are calculated with well-established…
We revisit the $m \alpha^6 (m/M)$ order corrections to the hyperfine splitting in the H$_2^+$ ion, and find a hitherto unrecognized second-order relativistic contribution associated with the vibrational motion of the nuclei. Inclusion of…
Cerium oxide (ceria, CeO2) is one of the most promising mixed ionic and electronic conducting materials. Previous atomistic analysis has covered widely the effects of substitution on oxygen vacancy migration. However, an in-depth analysis…
Aliovalent doping in an oxide material introduces modifications in the valence state of the host cation and often leads to tailoring the oxygen content in the lattice. Moreover, if the dopant cation is larger than the host cation, the…
Interfacial charge transfer in oxide heterostructures gives rise to a rich variety of electronic and magnetic phenomena. Designing heterostructures where one of the thin-film components exhibits a metal-insulator transition opens a…
We have directly observed reversal of the polarity of charged surfaces in water upon the addition of tri- and quadrivalent ions using atomic force microscopy. The bulk concentration of multivalent ions at which charge inversion reversibly…
Transition metal oxides belong to a genre of quantum materials essential for the exploration of theoretical methods for quantifying electronic correlation. Finding an efficient and accurate first principles method for the assertion of such…
We perform first-principles calculations of multiferroic Ca$_3$CoMnO$_6$ and evaluate the exchange coupling constants using the Green's function method. We clarify the effect of intra-chain and inter-chain exchange interactions on magnetic…
Long range electrostatic and van der Waals coefficients up to terms of order R-8 have been evaluated by the sum over states method using ab initio and time dependent density functional theory. We employ several widely used density…
The diversified essential properties of the stage-n graphite alkali-intercalation compounds are thoroughly explored by the first-principles calculations. According to their main features, the lithium and non-lithium materials might be quite…