Related papers: Decoding lithium's subtle phase stability with a m…
Lithium metal cells are key towards achieving high specific energy and energy density for electrification of transportation and aviation. Anode-free cells are the limiting case of lithium metal cells involving no excess lithium and the…
We present the first realization of the generalized pseudoatom concept introduced by Ball, and adopt the name enatom to minimize confusion. This enatom, which consists of a unique decomposition of the total charge density (or potential) of…
In this work, an assessment of the CALPHAD method trained on only density functional theory (DFT) data is performed for the Li-Si binary system, as a case study. Using a parameter sampling approach based on the Bayesian Error Estimation…
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…
We investigate the charge and lattice states in a quasi-one-dimensional organic ferroelectric material, TTF-QCl$_{4}$, under pressures of up to 35 kbar by nuclear quadrupole resonance experiments. The results reveal a global…
Leveraging strong optoelectronic responses to external stimuli, such as temperature and electric fields, is central to the development of advanced photonic technologies, including adaptive photodetectors and reconfigurable photovoltaic…
Emerging superionic conductors Li3InCl6 (LIC) and Li6PS5Cl (LPSC) are very promising for solid-state electrolytes (SSEs) in all-solid-state lithium batteries (ASSLBs). However, unstable lithium-anode interfaces in LIC and LPSC have been…
The optical properties of defects in solids produce rich physics, from gemstone coloration to single-photon emission for quantum networks. Essential to describing optical transitions is electron-phonon coupling, which can be predicted from…
In these notes I provide an overview of ongoing theoretical and experimental research on ultracold atomic mixtures composed by two different fermionic species. First, I describe a general and simple framework that should allow also a…
We study the thermodynamic behavior of nonpolar liquid mixtures in the vicinity of curved charged objects, such as electrodes or charged colloids. For small enough charge on the object, or equivalently, small potential, the…
Phase diagrams for multi-component systems represent crucial information for understanding and designing materials but are very time consuming to assess experimentally. Computational modeling plays an increasingly important role in this…
The efficient and accurate calculation of how ionic quantum and thermal fluctuations impact the free energy of a crystal, its atomic structure, and phonon spectrum is one of the main challenges of solid state physics, especially when strong…
Nanoscale particles embedded in a metallic matrix are of considerable interest as a route towards identifying and tailoring material properties. We present a detailed investigation of the electronic structure, and in particular the Fermi…
X-ray Photoelectron Spectroscopy (XPS) is a powerful technique to probe chemical states and interfacial processes in battery materials, but a quantitative interpretation is often hindered by the complex, heterogeneous microstructures that…
Lattice dynamical methods used to predict phase-transformations in crystals typically evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the…
The electronic structures of hexagonal beta-Al9Mn3Si and phi-Al10Mn3 are investigated through self-consistent calculations carried out using the LMTO method. This ab-initio approach is combined with an analysis of a simplified hamiltonian…
The electronic structure of the lithium atom in a strong magnetic field 0 <= gamma <= 10 is investigated. Our computational approach is a full configuration interaction method based on a set of anisotropic Gaussian orbitals that is…
Many key performance characteristics of carbon-based lithium-ion battery anodes are largely determined by the strength of binding between lithium (Li) and sp2 carbon (C), which can vary significantly with subtle changes in substrate…
A combination of experimental measurements and numerical simulations are used to characterize the mechanical and electrochemical response of thin film amorphous Si electrodes during cyclic lithiation. Parameters extracted from the…
Lithium-ion batteries are extensively utilized as the primary power source for electric vehicles due to their high energy density, environmental friendliness and lightweight nature. However, their performance and safety are highly dependent…