Atomic‐scale design of anode materials for alkali metal (Li/Na/K)‐ion batteries: Progress and perspectives
The development and optimization of high‐performance anode materials for alkali metal ion
batteries is crucial for the green energy evolution. Atomic scale computational modeling …
batteries is crucial for the green energy evolution. Atomic scale computational modeling …
A dealloying synthetic strategy for nanoporous bismuth–antimony anodes for sodium ion batteries
Metal-based anodes have recently aroused much attention in sodium ion batteries (SIBs)
owing to their high theoretical capacities and low sodiation potentials. However, their …
owing to their high theoretical capacities and low sodiation potentials. However, their …
How crystallite size controls the reaction path in nonaqueous metal ion batteries: the example of sodium bismuth alloying
J Sottmann, M Herrmann, P Vajeeston, Y Hu… - Chemistry of …, 2016 - ACS Publications
Crystallite size effects can influence the performance of battery materials by making the
structural chemistry deviate from what is predicted by the equilibrium phase diagram. The …
structural chemistry deviate from what is predicted by the equilibrium phase diagram. The …
Coexistent three-component and two-component Weyl phonons in TiS, ZrSe, and HfTe
In analogy to various fermions of electrons in topological semimetals, topological
mechanical states with two types of bosons, Dirac and Weyl bosons, were reported in some …
mechanical states with two types of bosons, Dirac and Weyl bosons, were reported in some …
Strain-induced quantum topological phase transitions in
Strain can be used as an effective tool to tune the crystal structure of materials and hence to
modify their electronic structures, including topological properties. Here, taking Na 3 Bi as a …
modify their electronic structures, including topological properties. Here, taking Na 3 Bi as a …
Topological insulators in the NaCaBi family with large spin-orbit coupling gaps
By means of first-principles calculations and crystal structure searching techniques, we
predict that a different NaCaBi family crystallized into the ZrBeSi-type structure (ie, P 6 …
predict that a different NaCaBi family crystallized into the ZrBeSi-type structure (ie, P 6 …
Predicting Dirac semimetals based on sodium ternary compounds
Predicting new Dirac semimetals, as well as other topological materials, is challenging since
the relationship between crystal structure, atoms and band topology is complex and elusive …
the relationship between crystal structure, atoms and band topology is complex and elusive …
Computational Studies on Na‐Ion Electrode Materials
Computational modeling has been extensively employed to study sodium ion battery (NIB)
electrode materials. At the atomic scale, density functional theory (DFT) and molecular …
electrode materials. At the atomic scale, density functional theory (DFT) and molecular …
Alkali subhalides: high-pressure stability and interplay between metallic and ionic bonds
G Saleh, AR Oganov - Physical Chemistry Chemical Physics, 2016 - pubs.rsc.org
The application of high pressure (hundreds of gigapascals) to materials, besides modifying
their properties, changes dramatically their reactivity. Consequently, new compounds are …
their properties, changes dramatically their reactivity. Consequently, new compounds are …
Phase stability and thermoelectricity in topological Dirac semimetal Na3Bi
A vibrant research field in condensed matter is the study of topological materials, which
range from topological insulators to Dirac semimetals and Weyl semimetals. Na 3 Bi is …
range from topological insulators to Dirac semimetals and Weyl semimetals. Na 3 Bi is …