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The recent proposal of antidoping scheme breaks new ground in conceiving conversely functional materials and devices, yet the few available examples belong to the correlated electron systems. Here we demonstrate both theoretically and…
Ceramic solid-state batteries with sodium (Na) metal electrodes promise enhanced safety and energy density compared to contemporary secondary batteries. However, the critical delamination of the Na metal electrode during discharge - when…
The dynamics of an F--center created by an oxygen vacancy on the $\mathrm{TiO_{2}(110)}$ rutile surface has been investigated using {\it ab initio} molecular dynamics. These simulations uncover a truly complex, time-dependent behavior of…
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…
Electric field control of the exchange bias effect across ferromagnet/antiferromagnet (FM/AF) interfaces has offered exciting potentials for low-energy-dissipation spintronics. In particular, the solid state magneto-ionic means is highly…
Ion migration in WO$_3$ is a critical process for various technological applications, such as in batteries, electrochromic devices and energy-efficient brain-inspired computing devices. In this study, we investigate the migration mechanisms…
The stable and metastable configurations of interstitial Mg in GaN and its migration energy barriers are studied from first-principles calculations. In addition to the conventional octahedral (O, global energy minimum) and tetrahedral (T,…
First-order perturbation theory and many-body Green function analysis are used to quantify the influence of size, surface reconstruction and surface treatment on exciton transport between small silicon quantum dots. Competing radiative…
A series of CaxCoO2 (0.15 <= x <= 0.40) materials have been prepared by means of ion exchange reaction from NaxCoO2. Transmission electron microscopy (TEM) measurements revealed a rich variety of structural phenomena resulting from cation…
We have studied the electronic properties of the 2D electron liquid present at the LaAlO$_3$/SrTiO$_3$ interface in series of samples prepared at different growth temperatures. We observe that interfaces fabricated at 650{\deg}C exhibit the…
The control of chemical exchange across heterointerfaces formed between ultra-thin functional transition-metal oxide layers provides an effective route to manipulate the electronic properties of these systems. We show that cationic exchange…
We have examined the effects of 20 keV electron irradiation on [-Cu(1)-O(1)-]n chain oxygen arrangements in oxygen deficient but otherwise twin-free YBa2Cu3O6+x single crystals. Comparison of polarized Raman spectra of non-irradiated and…
The two-dimensional electron gas (2DEG) in reduced strontium titanate offers a versatile platform for oxide electronics, yet its dissipation mechanisms under field driven charge fluctuations remain poorly understood. Here, we combine…
Photocatalytic nitrogen reduction under ambient conditions represents a promising pathway toward sustainable ammonia production. However, the fundamental mechanisms, particularly the role of photogenerated charge carriers and their…
The energy landscape and diffusion barriers of protonic defects in Gd-doped BaCeO3, a compound candidate as electrolyte for protonic ceramic fuel cells, have been investigated by density functional theory calculations, starting from a…
Y-doped BaZrO$_3$ is a promising proton conductor for intermediate temperature solid oxide fuel cells. In this work, a combination of static DFT calculations and DFT based molecular dynamics (DFT-MD) was used to study proton conduction in…
Solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport dynamics, and practical performance are of considerable…
We report on the thermal and electrical conductivities of two liquid silicon-oxygen-iron mixtures (Fe$_{0.82}$Si$_{0.10}$O$_{0.08}$ and Fe$_{0.79}$Si$_{0.08}$O$_{0.13}$), representative of the composition of the Earth's outer core at the…
Strontium titanate (SrTiO$_3$) two-dimensional electron gases (2DEGs) have broken spatial inversion symmetry and possess a finite Rashba spin-orbit coupling. This enables the interconversion of charge and spin currents through the direct…
Transition metals (TMs) implanted in oxides with rock-salt crystal structures (for example MgO and BaO) are assumed to substitute cations (Mg in case of MgO) from the lattice sites. We show that not all implanted TMs substitute cations but…