Related papers: Charge storage in oxygen deficient phases of TiO$_…
In the R1/2D1/2MnO3 manganites (R: rare earth, D: divalent cation), the structural phase transition at Tco is commonly interpreted as a concomitant charge and orbital ordering (CO/OO) process driven by a cooperative Jahn-Teller effect and…
LiNiO$_2$ shows poor Li transport kinetics at the ends of charge and discharge in the first cycle, which significantly reduces its available capacity in practice. The atomistic origins of these kinetic limits have not been fully understood.…
Compact solid discharge products enable energy storage devices with high gravimetric and volumetric energy densities, but solid deposits on active surfaces can disturb charge transport and induce mechanical stress. In this Letter we develop…
Calculations of formation energies and charge transition levels of defects routinely rely on density functional theory (DFT) for describing the electronic structure. Since bulk band gaps of semiconductors and insulators are not well…
Understanding the complexities of electronic and magnetic ground states in solids is one of the main goals of solid-state physics. Materials with the canonical ThCr$_2$Si$_2$-type structure have proved particularly fruitful in this regards,…
Defect energy formation, lattice distortions and electronic structure of cubic In2O3 with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1 to 4 atoms…
Although LiNiO$_2$ is chemically similar to LiCoO$_2$ and offers a nearly identical theoretical capacity, LiNiO$_2$ and related Co-free Ni-rich cathode materials suffer from degradation during electrochemical cycling that has prevented…
We report an optical spectroscopy study on the single crystal of Na$_2$Ti$_2$As$_2$O, a sister compound of superconductor BaTi$_2$Sb$_2$O. The study reveals unexpectedly two density wave phase transitions. The first transition at 320 K…
Systematic investigation of atomic structure of N-ion implanted TiO2 (thin films and bulk ceramics) was performed by XPS measurements (core levels and valence bands) and first-principles density functional theory (DFT) calculations. In bulk…
The material KNi$_2$Se$_2$ has recently been shown to possess a number of striking physical properties, many of which are apparently related to the mixed valency of this system, in which there is on average one quasi-localized electron per…
\textit{Ab-initio} calculations based on density functional theory with local spin density approximation are used to study defects-driven magnetism in bulk $\alpha$-Li$ _{3}$N. Our calculations show that bulk Li$ _{3} $N is a non-magnetic…
Transition metal dichalcogenides like MoS2 can exist many phases like the semiconducting 2H and the metallic 1T phases which have shown intriguing properties for energy and electrocatalytic applications. However, the 2H and 1T phases…
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…
TiO$_{2-\delta}$ films were deposited on (100) Lanthanum aluminates LaAlO$_{3}$ substrates at a very low oxygen chamber pressure $P\approx 0.3$ mtorr employing a pulsed laser ablation deposition technique. In previous work, it was…
Using valence band photoemission we have demonstrated the presence of a pseudogap in the near Fermi level electronic spectrum of some of the mixed phase compositions of Sm$_{1-x}$Ca$_x$MnO$_3$ system. The pseudogap was found to grow in size…
Whenever a symmetry in the ground state of a system is broken, topological defects will exist. These defects are essential for understanding phase transitions in low dimensional systems[1]. Excitingly in some unique condensed matter systems…
Since recently, some interests appeared in TiO as a thin film coating material due to its promising physical properties. Moreover, because of the existence of intrinsic vacancies, TiO demonstrates memristive properties. To use these…
In this work, we have systematically studied structural, electronic and magnetic properties of atomic scale defects in 2D transition metal dichalcogenides MX$_2$, (M = Mo and W; X = S, Se and Te) by density functional theory. Various types…
An extensive search for low-energy lithium defects in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method shows that the four-lithium-atom substitutional point defect is…
Electronic structure of layered LiNiO2 has been controversial despite numerous theoretical and experimental reports regarding its nature. We investigate the charge densities, lithium intercalation potentials and Li diffusion barrier…