Related papers: First-principles evaluation of Multi-valent cation…
In the active search for potentially promising candidates for spintronic applications, we focus on the intermetallic ferromagnetic Mn5Ge3 compound and perform accurate first-principles FLAPW calculations within density functional theory.…
We examine the ionic migration of Li in LATP [$\text{Li}_{1+x} \text{Al}_x \text{Ti}_{2-x} {(\text{P} \text{O}_4)}_3$] solid electrolytes from an atomistic viewpoint by means of density functional theory calculations. We vary the Al content…
We have calculated from first-principles the octupolar interactions of the Ni2+ ion in NiO, which gives the theoretical basis for the ionic description of properties of NiO with fully localized strongly-correlated eight d electrons. A…
The van der Waals coefficients for the alkali-metal atoms from Na to Fr interacting in their ground states, are calculated using relativistic ab initio methods. The accuracy of the calculations is estimated by also evaluating atomic static…
Switchability of materials properties by applying controlled stimuli such as voltage pulses is an emerging field of study with applicability in adaptive and programmable devices like neuromorphic transistors or non-emissive smart displays.…
A first-principles electronic structure study of orthorhombic, monoclinic and rhombohedral LiMnO$_{2}$ has been carried out using the full-potential linearized augmented plane-wave method. The exchange and correlations have been treated…
We numerically investigate the dynamics of multiply charged hydrogenic ions in near-optical linearly polarized laser fields with intensities of order 10^16 to 10^17 W/cm^2. Depending on the charge state Z of the ion the relation of strength…
An ab initio pseudopotential method based on density functional theory, generalized gradient corrections to exchange and correlation, and projector-augmented waves is used to investigate structural, energetical, electronic and optical…
La$_2$NiO$_{4+\delta}$ has attracted increasing interest in recent years, both as oxygen electrode in solid oxide fuel cells and electrolysers due to its high electrochemical activity at intermediate to high temperatures, and as key…
Interfacial polarization-charge accumulation at the heterointerface-is a well-established tool in semiconductors, but its influence in metals remains unexplored. Here, we demonstrate that interfacial polarization can robustly modulate…
We have studied the physical properties of M2InC (M = Zr, Hf and Ta) MAX phases ternary carbides using density functional theory (DFT) methodology. The structural, elastic and electronic properties are revisited (and found to be in good…
Low dimensional spin-1/2 transition metal oxides and oxyhalides continue to be at the forefront of research investigating nonclassical phases such as quantum spin liquids. In this study, we examine the magnetic properties of the oxyhalide…
We present analytical results for one-loop five-point master integrals with up to three off-shell legs. The method of canonical differential equations along with the Simplified Differential Equations approach is employed. All necessary…
In view of the recent experimental predictions of a weak structural transition in CoV$_{2}$O$_{4}$ we explore the possible orbital order states in its low temperature tetragonal phases from first principles density functional theory…
Structural, electronic and magnetic properties of Ti$_5$O$_9$ have been studied by \textit{ab initio} methods in low-, intermediate- and high-temperature phases. We have found the charge and orbital order in all three phases to be…
Sensitivity to temporal variation of the fundamental constants may be strongly enhanced in transitions between narrow close levels of different nature. This enhancement may be realized in a large number of molecules due to cancelation…
Lithium metasilicate (Li2SiO3) has attracted considerable interest as a promising electrolyte material for potential use in lithium batteries. However, its electronic properties are still not thoroughly understood. In this work, density…
The phase transition behavior and charge storage mechanism of Pr$_2$MgZrO$_6$ (PMM), an oxygen-intercalated pseudocapacitor, were investigated through crystal structure analysis, Raman spectroscopy, ac conductivity spectroscopy, X ray…
Metal oxides such as VO$_2$ undergo structural transitions to low-symmetry phases characterized by intricate crystalline order, accompanied by rich electronic behavior. We derive a minimal ionic Hamiltonian based on symmetry and local…
This paper explores the mechanical behaviour of the composite materials used in modern lithium-ion battery electrodes. These contain relatively high modulus active particle inclusions within a two-component matrix of liquid electrolyte…