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Rearrangement of atoms due to broken translational symmetries at the surface of SrTiO$_3$ is scarcely debatable in the present day scenario. Actual concern demands to unveil the true structure and precise mechanism responsible for atomic…
Lithium is an excellent tracer of mixing in stars as it is destroyed (by nuclear reactions) at a temperature around $\sim 2.5\times 10^6$ K. The lithium destruction zone is typically located in the radiative region of a star. If the…
The two-dimensional electron liquid which forms between the band insulators LaAlO3 (LAO) and SrTiO3 (STO) is a promising component for oxide electronics, but the requirement of using single crystal SrTiO3 substrates for the growth limits…
A heterostructure of Ba$_{1-x}$Sr$_x$TiO$_3$/La$_{1.1}$Sr$_{0.9}$NiO$_3$ /SrTiO$_3$ has been analysed by magnetic sector secondary ion mass spectrometry (SIMS). The stoichiometry parameter $x$ of the top layer was made varying continuously…
Metal components are extensively used as current collectors, anodes, and interlayers in lithium-ion batteries. Integrating these functions into one component enhances the cell energy density and simplifies its design. However, this…
To contemplate an alternative approach for the minimization of diffusion at high temperature depositions, present findings impart viability of room-temperature deposited reactively sputtered ScN thin film samples. The adopted room…
Oxidization of a dilute Si(Ge) alloy is modeled using an original protocol based on molecular dynamics simulation and rules for the oxygen insertions. These rules, deduced from ab-initio calculations, favor the formation of SiO_2 against…
Spinel lithium manganese oxide (LixMn2O4) is used as an active material in battery cathodes. It is a relatively inexpensive and environmentally friendly material, but suffers from capacity fade during use. The capacity losses are generally…
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…
The application of high pressure can fundamentally modify the crystalline and electronic structures of elements as well as their chemical reactivity, which could lead to the formation of novel materials. Here, we explore the reactivity of…
The internal oxidation of Sn was investigated to understand the oxidation kinetics of monophase CuSn alloys. SnO2 particles were characterized by analytical transmission electron microscopy. The orientation relationship between SnO2 and Cu…
Lithium metal batteries suffer from low cycle life. During discharge, parts of the lithium are not stripped reversibly and remain isolated from the current collector. This isolated lithium is trapped in the insulating remaining…
First-principles calculations show the formation of a 2D spin polarized electron (hole) gas on the Li (CoO$_2$) terminated surfaces of finite slabs down to a monolayer of LiCoO$_2$ in remarkable contrast with the bulk band structure…
Ultrathin complex-oxide membranes provide a powerful platform for strain engineering, interfacial control, and heterogeneous integration; however, their formation remains constrained by the availability and performance of suitable…
Wadsley--Roth crystallographic shear phases form a family of compounds that have attracted attention due to their excellent performance as lithium-ion battery electrodes. The complex crystallographic structure of these materials poses a…
We investigated the growth of titanium oxide two-dimensional (2D) nanostructures on Au(111), produced by Ti evaporation and post-deposition oxidation. Scanning tunneling microscopy and spectroscopy (STM and STS) and low-energy electron…
In this paper, a three-dimensional lattice model based on the Monte Carlo approach is presented. This model is developed to investigate the kinetics of morphology change during phase separation in nonstoichiometric Si oxide (SiOx, x < 2)…
The nucleation, distribution and composition of erbium embedded in a SiO$_2$-Si layer were studied with High Resolution Transmission Electron Microscopy (HRTEM), Electron Energy Loss Spectroscopy (EELS), Energy Filtered TEM (EFTEM),…
Intermetallic Nb3Sn alloys have long been believed to form through Sn diffusion into Nb. However, our observations of significant oxygen content in Nb3Sn prompted an investigation of alternative formation mechanisms. Through experiments…
Motivated by the absence of cooperative Jahn-Teller effect and of magnetic ordering in LiNiO$_2$, a layered oxide with triangular planes, we study a general spin-orbital model on the triangular lattice. A mean-field approach reveals the…