Electronic structure, magnetic ordering, and formation pathway of the transition metal oxide hydride LaSrCoO(3)H(0.7)

Craig A Bridges; George R Darling; Michael A Hayward; Matthew J Rosseinsky

doi:10.1021/ja042683e

Electronic structure, magnetic ordering, and formation pathway of the transition metal oxide hydride LaSrCoO(3)H(0.7)

J Am Chem Soc. 2005 Apr 27;127(16):5996-6011. doi: 10.1021/ja042683e.

Authors

Craig A Bridges¹, George R Darling, Michael A Hayward, Matthew J Rosseinsky

Affiliation

¹ Department of Chemistry, The University of Liverpool, Liverpool L69 7ZD, UK.

PMID: 15839700
DOI: 10.1021/ja042683e

Abstract

The role of the hydride anion in controlling the electronic properties of the transition metal oxide hydride LaSrCoO(3)H(0.7) is investigated theoretically by full potential DFT band structure calculation and experimentally by determination of the Neel temperature for three-dimensional magnetic ordering. The mechanism by which hydrogen is introduced into the solid is addressed by in situ X-ray diffraction studies of the formation of the oxide hydride, which reveal both a relationship between the microscopic growth of the observed oxide hydride order and the anisotropic broadening of the diffraction profile, and the existence of a range of intermediate compositions.