Related papers: Interatomic potential for the compound-forming Li-…
In order to study the performance of interatomic potentials and their reliability at higher pressures, the phase diagram of four different embedded-atom type potential models of iron is compared. The calculations were done by the nested…
Polymer electrolytes (PEs) are promising candidates for use in next-generation high-voltage batteries, as they possess advantageous elastic and electrochemical properties. However, PEs still suffer from low ionic conductivity and need to be…
We report a theoretical study on the long-range additive and nonadditive potentials for a three-body hybrid atom-atom-ion system composed of one ground $S$ state Li atom, one excited $P$ state Li atom and one ground $S$ state Li$^+$ ion,…
We report our experimental results on the collisional physics between non-S-state atoms (ytterbium (Yb), effectively a two-electron system, in the metastable ${}^3\mathrm{P}_2$ state) and S-state atoms (lithium (Li), an alkali metal, in the…
A rechargeable lithium metal battery (LMB), which uses metallic lithium at the anode, is among the most promising technologies for next generation electrochemical energy storage devices due to its high energy density, particularly when Li…
The past decade has witnessed a spectacular development of machine-learned interatomic potentials (MLIPs), to the extent that they are already the approach of choice for most atomistic simulation studies not requiring an explicit treatment…
This paper proposes the linearized physics-based model of a lithium-ion battery that can be incorporated into the optimization framework for power system economic studies. The proposed model is a linear approximation of the single particle…
We present a fully quantum mechanical description of a free $^6$Li atom scattering from a trapped $^{171}$Yb$^+$ ion in one dimension. By reformulating the system in polar coordinates and employing the adiabatic representation, we extract a…
Li-CO$_2$ batteries are promising energy storage systems due to their high theoretical energy density and CO$_2$ fixation capability, relying on reversible Li$_2$CO$_3$/C formation during discharge/charge cycles. We present a multiscale…
We report on the realization of an ultracold mixture of lithium atoms in the ground state and ytterbium atoms in the excited metastable 3P2 state. Such a mixture can support broad magnetic Feshbach resonances which may be utilized for the…
Hybrid atom-ion systems are a rich and powerful platform for studying chemical reactions, as they feature both excellent control over the electronic state preparation and readout as well as a versatile tunability over the scattering energy,…
Non-local energy transfer between bound electronic states close to the ionisation threshold is employed for efficient state preparation in dilute atom systems from technological foundations to quantum computing. The generalisation to…
We have obtained accurate ab initio quartet potentials for the diatomic metastable triplet helium + alkali-metal (Li, Na, K, Rb) systems, using all-electron restricted open-shell coupled cluster singles and doubles with noniterative triples…
We develop an optical lattice system for an ultracold atomic gas mixture of ytterbium (174Yb) and lithium (6Li), which is an ideal system to study disorder and impurity problems. We load a Bose-Einstein condensate of 174Yb into a…
We present a modified bond-valence model of PbTiO$_3$ based on the principles of bond-valence and bond-valence vector conservation. The relationship between the bond-valence model and the bond-order potential is derived analytically in the…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
The polynomial machine learning potentials (MLPs) described by polynomial rotational invariants have been systematically developed for various systems and used in diverse applications in crystalline states. In this study, we systematically…
The PEO3:LiCF3SO3 polymer electrolyte has attracted significant research due to its enhanced stability at the lithium/polymer interface of high conductivity polymer batteries. Experimental studies have shown that, depending on the…
Lithium intercalated anatase used in Li-ion batteries has some special features: coexistence of Li-rich and Li-poor phases as well as two possible positions for Li ions in the oxygen tetrahedron. A theoretical description of the compound…
The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal…