Local electronic structure of dilute hydrogen in β− MnO2

The electronic and magnetic states of β− MnO2 in terms of hydrogen impurities have been investigated by the muon spin rotation technique combined with density-functional theory (DFT) calculations for muon as pseudohydrogen. We found that 85% of implanted muons are localized in the oxygen channels of...

Full description

Saved in:
Bibliographic Details
Published in:Physical review. B 2021-04, Vol.103 (15), p.1
Main Authors: Okabe, H, Hiraishi, M, Koda, A, Takeshita, S, Kojima, K M, Yamauchi, I, Ohsawa, T, Ohashi, N, Sato, H, Kadono, R
Format: Article
Language:English
Subjects:
Density functional theory
Electronic structure
Hydrogen
Lattice vacancies
Magnetic properties
Manganese dioxide
Muon spin rotation
Muons
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The electronic and magnetic states of β− MnO2 in terms of hydrogen impurities have been investigated by the muon spin rotation technique combined with density-functional theory (DFT) calculations for muon as pseudohydrogen. We found that 85% of implanted muons are localized in the oxygen channels of the rutile structure and behave like interstitial protons (Mu+) except those (7.6%) forming a charge-neutral state (Mu0) at 2.3 K, which indicates that interstitial hydrogen acts like a shallow donor within less than 0.1 meV of ionization energy. The residual 15% of muons are attributed to those related to lattice imperfection as Mn vacancies. Detailed analyses combined with the DFT approach suggested that the muon is localized at the center of the oxygen channel due to its large zero-point vibration energy.
ISSN:2469-9950
2469-9969
DOI:10.1103/PhysRevB.103.155121