First-principles DFT+U studies of the atomic, electronic, and magnetic structure of α-MnO2 (cryptomelane)

被引：142

作者：

Cockayne, Eric ^{[1
]}

Li, Lan ^{[1
]}

机构：

[1] NIST, Div Ceram, Mat Measurement Lab, Gaithersburg, MD 20899 USA

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 544卷

关键词：

AUGMENTED-WAVE METHOD; MANGANESE-DIOXIDE; MOLECULAR-SIEVE; NANOSTRUCTURES; BATTERIES; FACILE;

D O I：

10.1016/j.cplett.2012.06.061

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Density functional theory DFT + U calculations are used to investigate alpha-MnO2, a structure containing a framework of corner and edge sharing MnO6 octahedra with tunnels in between. Placing K+ ions into the tunnels stabilizes alpha-MnO2 with respect to the rutile-structure beta-MnO2 phase, in agreement with experiment. The computed magnetic structure has antiferromagnetic (ferromagnetic) Mn-Mn interactions between corner-sharing (edge-sharing) octahedra. Pure alpha-MnO2 is found to be a semiconductor with an indirect band gap of 1.3 eV. Water and related hydrides (OH ; H3O+) can also be accommodated in the tunnels; the equilibrium K-O distance increases with increasing oxygen hydride charge. Published by Elsevier B.V.

引用

页码：53 / 58

页数：6

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