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Filtering by: Keyword First-principles calculations

First-principles study of the reconstruction of MgM2O4 (M = Mn, Fe, Co) spinel surface

Description/Abstract:

MgM2O4 (M = Mn, Fe, Co) spinels, which transform into rock-salt phases on Mg incorporation, are attractive cathode materials for future M...

Keyword:

Cathode, First-principles calculations, Mg-battery, Spinel Surface, and Surface reconstruction

Resource Type:

Article

Author:

Tomoaki Kaneko, Yui Fujihara, Hiroaki Kobayashi, and Keitaro Sodeyama

Date Uploaded:

01/02/2023
[Research Highlights Vol.21] Supercomputing in materials science: First-principles simulations of large molecules

Description/Abstract:

Large-scale calculation capable of handling material systems containing 100 to 1,000 times more atoms than conventional methods.

Keyword:

Computational Materials Science, Density Functional Theory, First-principles calculations, Linear-scaling method or O(N) method, and Molecular Dynamics Simulations

Resource Type:

Article

Author:

International Center for Materials Nanoarchitectonics (WPI-MANA)

Date Uploaded:

18/12/2022

Date Modified:

19/12/2022