Related Experiment Video
Updated: Mar 31, 2026
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Hybrid functional study of the NASICON-type Na3V2(PO4)3: crystal and electronic structures, and polaron-Na vacancy
Kieu My Bui1, Van An Dinh2, Susumu Okada3
1Global Research Center for Environment and Energy based on Nanomaterials Science (GREEN), Namiki 1-1, Tsukuba, Ibaraki 305-0044, Japan. BUI.Thikieumy@nims.go.jp and Graduate School of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan. sokada@comas.frsc.tsukuba.ac.jp.
Abstract:
The crystal and electronic structures, electrochemical properties and diffusion mechanism of NASICON-type Na3V2(PO4)3 have been investigated based on the hybrid density functional Heyd-Scuseria-Ernzerhof (HSE06). A polaron-Na vacancy complex model for revealing the diffusion mechanism is proposed for the first time in the field of Na-ion batteries. The bound polaron is found to favorably form at the first nearest V site to the Na vacancy. Consequently, the movement of the Na vacancy will be accompanied by the polaron. Three preferable diffusion pathways are revealed; these are two intra-layer diffusion pathways and one inter-layer pathway. The activation barriers for the intra-layer and inter-layer pathways are 353 meV and 513 meV, respectively. For further comparison, the generalized gradient approximation with an onsite Coulomb Hubbard U (GGA+U) is also employed.
More Related Videos
07:24Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis
Published on: May 10, 2021
11:33All-electronic Nanosecond-resolved Scanning Tunneling Microscopy: Facilitating the Investigation of Single Dopant Charge Dynamics
Published on: January 19, 2018
Related Concept Videos
01:26Imperfections in Crystal Structure: Stoichiometric Point Defects
02:42Valence Bond Theory
02:58Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
02:42Ionic Crystal Structures
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
02:54Molecular and Ionic Solids
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
01:29Imperfections in Crystal Structure: Non-Stoichiometric Defects