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In Li-ion batteries the electrochemical potential drives the redox reactions occurring at the interface between electrolyte and storage material, typically active particles for porous electrodes, allowing Li ions intercalation/extraction…
A methodology for calculating the contribution of charged defects to the configurational free energy of an ionic crystal is introduced. The temperature-independent Wang-Landau Monte Carlo technique is applied to a simple model of a solid…
Nanostructured electrodes with voids or interconnected pores accommodate large volume changes, shorten ion diffusion pathways, and enhance the structural reversibility of alloying electrodes. While these nanoporous features improve the…
We report a first-principles study of defect thermodynamics and transport in spinel-type lithium manganese oxide LiMn$_2$O$_4$, an important lithium-ion battery electrode material, using density-functional theory and the…
The band structure and size-scaling of electronic properties in self-assembled cyclic oligothiophene nanotubes are investigated using density functional theory (DFT) for the first time. In these unique tubular aggregates, the {\pi}-{\pi}…
Recently, the successful synthesis of the pentagonal form of PdTe$_{2}$ monolayer (\emph{p}-PdTe$_{2}$) was reported [Liu~\emph{et al.}, Nature Materials \textbf{23}, 1339 (2024)]. In this work, we present an extensive first-principles…
New electrode materials for alkaline-ion batteries are a timely topic. Among many promising candidates, V2O5 is one of the most interesting cathode materials. While having very high theoretical capacity, in practice, its performance is…
The electrolytes used in Lithium Ion Batteries (LIBs) such as LiBF4, LiPF6 etc. are Li-salts of some complex anions, BF4-, PF6- etc. The investigation shows that the vertical detachment energy (VDE) of these anions exceeds to that of…
Amorphous aluminum oxide Al$_2$O$_3$ (a-Al$_2$O$_3$) layers grown by various deposition techniques contain a significant density of negative charges. In spite of several experimental and theoretical studies, the origin of these charges…
First-principles calculations are combined with a statistical-mechanical model to predict the equilibrium point-defect concentrations in the refractory carbides TaC and HfC as a function of temperature and chemical composition. Several…
The properties of the mixed system LiBH4 LiCl P2S5 are studied with respect to all-solid-state batteries. The studied material undergoes an amorphization upon heating above 601C, accompanied with increased Li+ conductivity beneficial for…
Defects usually play an important role in tuning and modifying various properties of semiconducting or insulating materials. Therefore we study the impact of point and line defects on the electronic structure and optical properties of MoS2…
We study the stability of Li-O compounds as a function of pressure, with Li ion battery applications and fundamental chemical interest in mind. Using the ab initio evolutionary algorithm, we predict stability of novel compounds LiO4, Li5O3…
Solid electrolytes are considered a potentially enabling component in rechargeable batteries that use lithium metal as the negative electrode, and thereby can safely access higher energy density than available with today's lithium ion…
The phase behavior and kinetic pathways of Li1+xV3O8 are investigated by means of density functional theory (DFT) and a cluster expansion (CE) methodology that approximates the system Hamiltonian in order to identify the lowest energy…
We have performed first-principles investigations on the native defects in the full Heusler alloys Co$_2$Ti$Z$ ($Z$ one of the group IV elements Si, Ge, Sn), determining their formation energies and how they influence the transport…
The defect chemistry of perovskite compounds is directly related to the stoichiometry and to the valence states of the transition-metal ions. Defect engineering has become increasingly popular as it offers the possibility to influence the…
We use density functional theory (DFT) with non-empirically tuned screened range-separated hybrid (SRSH) functionals to calculate the electronic properties of native zinc and oxygen vacancy point defects in ZnO, and we predict their defect…
Accurate charge densities are central to electronic-structure theory, but computing charge-state-dependent densities with density functional theory remains too expensive for large-scale screening and defect workflows. We present ChargeFlow,…
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…