Related papers: Structural Diversity in Lithium Carbides
Crystal structure prediction with theoretical methods is particularly challenging when unit cells with many atoms need to be considered. Here we employ a symmetry-driven structure search (SYDSS) method and combine it with density functional…
Three typical one-dimensional (1D)/quasi-1D nanocarbons, linear carbon chains, carbon nanotubes, and graphene nanoribbons have been proven to grow inside single-wall carbon nanotubes. This gives rise to three types of hybrid materials whose…
Silicon oxycarbides show outstanding versatility due to their highly tunable composition and microstructure. Consequently, a key challenge is a thorough knowledge of structure-property relations in the system. In this work, we fit an atomic…
Vanadium diselenide (VSe2) has intriguing physical properties such as unexpected ferromagnetism at the two-dimensional limit. However, the experimental results for room temperature ferromagnetism are still controversial and depend on the…
We present an analysis of the lithium abundances in late spectral type binaries of different ages. They belong to several open clusters (Pleiades, Hyades and M67), as well as to Chromospherically Active Binary Systems (CABS). All these…
Based on the third allotropic form of carbon (Fullerenes) through theoretical study have been predicted structures described as non-classical fullerenes. We have studied novel allotropic carbon structures with a closed cage configuration…
We compile data and machine learned models of solid Li-ion electrolyte performance to assess the state of materials discovery efforts and build new insights for future efforts. Candidate electrolyte materials must satisfy several…
Twinning in crystalline materials plays an important role in many transformation and deformation processes, where underlying mechanisms can be strongly influenced by the structural, energetic and kinetic properties of associated twin…
The structural, elastic, and electronic properties of the very recently discovered ternary silicide superconductor, Li2IrSi3, have been calculated using ab-initio technique. We have carried out the plane-wave pseudopotential approach within…
Delithiation of the known layered LiBC compound was predicted to induce conventional superconductivity at liquid nitrogen temperatures but extensive experimental work over the past two decades has detected no signs of the expected…
The article studies the different physical, vibrational, nonlinear optical, and thermodynamical properties of higher homologs 5O.m (m = 14,16) liquid crystalline compounds using density functional theory. The optimized structure of 5O.m (m=…
The complex crystal chemistry of elemental boron has led to numerous proposed structures with distinctive motifs as well as contradictory findings. Herein, evolutionary structure searches performed at 100 GPa have uncovered a series of…
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…
Recently, electrides have received increasing attention due to their multifunctional properties as superconducting, catalytic, insulating, and electrode materials, with potential to offer other performance and possess novel physical states.…
By means of density-functional calculations, we systematically investigated 24 transition metals for possible metastable phases in body-centered tetragonal structure (bct), including face-centered cubic (fcc) and body-centered cubic (bcc)…
We study the thermodynamic stability at low temperatures of a series of alkali metal/zinc double-cation borohydrides, including LiZn(BH$_4$)$_3$, LiZn$_2$(BH$_4$)$_5$, NaZn(BH$_4$)$_3$, NaZn$_2$(BH$_4$)$_5$, KZn(BH$_4$)$_3$, and…
Predicting phase stabilities of crystal polymorphs is central to computational materials science and chemistry. Such predictions are challenging because they first require searching for potential energy minima and then performing arduous…
We apply a general first-principles approach to derive the phase diagram of metallic Lithium at ambient pressure between 0 and 350 K, including identification of candidate phases. We use ab initio random structure searching (AIRSS) to…
Li$_xTM$O$_2$ (TM={Ni, Co, Mn}) are promising cathodes for Li-ion batteries, whose electrochemical cycling performance is strongly governed by crystal structure and phase stability as a function of Li content at the atomistic scale. Here,…
We present a theoretical study on the behavior under pressure of the two hypothetical C$_{46}$ and Li$_8$C$_{46}$ type-I carbon clathrates in order to bring new informations concerning their synthesis. Using \textit{ab initio} calculations,…