Related papers: Theoretical study of lithium clusters by electroni…
We discuss a $\beta$-dependent family of electronic density scalings of the form $n_\lambda(\R)=\lambda^{3\beta+1}\; n(\lambda^\beta \R)$ in the context of density functional theory. In particular, we consider the following special cases:…
An ever present challenge for Li-ion batteries is the formation of metallic dendrites on cycling that dramatically reduces cycle life and leads to the untimely failure of the cell. In this work we investigate the modes of Li-cluster…
Lithium metal battery (LMB) has the potential to be the next-generation battery system because of its high theoretical energy density. However, defects known as dendrites are formed by heterogeneous lithium (Li) plating, which hinders the…
Monolayers (ML) of Group-6 transition-metal dichalcogenides (TMDs) are semiconducting two-dimensional materials with direct bandgap, showing promising applications in various fields of science and technology, such as nanoelectronics and…
Theoretical descriptions of the spectrum of electronic excitations in real metals have not yet reached a fully predictive, "first-principles" stage. In this paper we begin by presenting brief highlights of recent progress made in the…
Quantum conductance calculations on the mechanically deformed monolayers of MoS$_2$ and WS$_2$ were performed using the non-equlibrium Green's functions method combined with the Landauer-B\"{u}ttiker approach for ballistic transport…
We present a systematic study of bound relations between different electronic properties of magnetic crystals: electron density, effective mass, orbital magnetization, localization length, Chern invariant, and electric susceptibility. All…
Electromagnetic transitions from deformed structures based on $\alpha$ configurations or on heavier clusters are discussed, drawing the link between multiparticle-multihole excited bands and cluster structures. Enhanced E2 and E1…
Using first-principles density functional theory based calculations, we analyze the structural stability of small clusters of 3$d$ late transition metals. We consider the relative stability of the two structures - layer-like structure with…
Atomically precise thiolate-stabilized gold nanoclusters are currently of interest for many cross-disciplinary applications in chemistry, physics and molecular biology. Very recently, synthesis and electronic properties of "nanoalloy"…
We present an analytical method for finding all the electronic eigenfunctions and eigenvalues of the aperiodic Thue-Morse lattice. We prove that this system supports only extended electronic states which is a very unusual behavior for this…
We have studied hydrogen/lithium complexes in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method for predicting structures. A method based on the Maxwell construction and…
The time-dependent stress relaxation for a Rouse model of a crosslinked polymer melt is completely determined by the spectrum of eigenvalues of the connectivity matrix. The latter has been computed analytically for a mean-field distribution…
Elastic properties of soft, three-dimensional dimers, interacting through site-site n-inverse-power potential, are determined by computer simulations at zero temperature. The degenerate crystal of dimers exhibiting (Gaussian) size…
The $^3$H+$^3$He cluster structure in $^6$Li was investigated by the $^3$H($\alpha$,$^3$H $^3$He)n kinematically complete experiment at the incident energy $E_\alpha$ = 67.2 MeV. We have observed two resonances at $E_x^*$ = 21.30 and 21.90…
To unlock the full potential of lithium metal batteries, a deep understanding of lithium metal reactivity and its solid electrolyte interphase is essential. Correlative imaging, combining focused ion beam and electron microscopy offers a…
Here we present a study of the entanglement in the electronic structure of the late transition metal monoxides - MnO, FeO, CoO, and NiO - obtained by means of density-functional theory in the local density approximation combined with…
Solid electrolytes for solid-state Li-ion batteries are stimulating considerable interest for next-generation energy storage applications. The Li$_7$La$_3$Zr$_2$O$_{12}$ garnet-type solid electrolyte has received appreciable attention as a…
Usually, the strain-induced softening behaviour observed in the differential modulus $K(T,\gamma)$ of hydrogels has been attributed to the breakage of internal structures of the network, such as the cross-links that bind together the…
The structural evolution of laser-excited systems of gold has previously been measured through ultrafast MeV electron diffraction. However, there has been a long-standing inability of atomistic simulations to provide a consistent picture of…