The rise of intrinsic magnetic topological insulators

Mikhail M. Otrokov

We invite you to participate in our Computational Materials Science seminar. Dr. Mikhail Otrokov will overview about magnetic topological insulators. The meeting will be held February 15th in online format.

CMS Otrokov 1

 

Nickel as a key element in the future energy  

A A Savina, A O Boev, E D Orlova, A V Morozov, A M Abakumov

https://doi.org/10.59761/RCR5086

Computational insights into ionic conductivity of transition metal electrode materials for metal-ion batteries - A review
D.A. Aksyonov, A.O. Boev, S.S. Fedotov, A.M. Abakumov

https://doi.org/10.1016/j.ssi.2023.116170

Free access link: https://authors.elsevier.com/c/1geAJc29upDRO

 

                 

 

Abstract

Charge/discharge rates and low-temperature performance of metal-ion batteries are strongly affected by the ionic conductivity of transition metal intercalation materials used in electrodes.  Computational methods, based on crystal chemistry empirical approaches and rigorous density functional theory have become indispensable for the evaluation of ionic conductivity in such materials. During the last decade, hundreds of computational studies of various intercalation materials accumulated considerable knowledge regarding ionic conductivity. This review covers the modern crystal chemistry methods and their application to transition metal intercalation materials, as well as systematizes the available information retrieved from mostly density functional theory studies related to mechanisms of ionic conductivity/diffusivity with the focus on elementary migration acts of alkali cations. We consider in detail how the diffusion channel size and dimension, coordination, cation size, anion and transition metal type, oxidation state, state of charge/discharge, and other factors affect elementary migration acts of alkali cations. The review collects the design principles of new intercalation materials with high ionic conductivity being helpful for advanced energy storage technologies development.

The course Electrochemistry: Fundamentals to Applications by V. Nikitina has started at Skoltech