FIRST PRINCIPLES DESCRIPTION OF THE VALENCE STATES IN MANGANESE OXIDES

Authors
MACKRODT WC WILLIAMSON EA
Citation
Wc. Mackrodt et Ea. Williamson, FIRST PRINCIPLES DESCRIPTION OF THE VALENCE STATES IN MANGANESE OXIDES, Berichte der Bunsengesellschaft fur Physikalische Chemie, 101(9), 1997, pp. 1215-1221
Citations number
28
Categorie Soggetti
Chemistry Physical
Journal title
Berichte der Bunsengesellschaft fur Physikalische Chemie
ISSN journal
00059021 → ACNP
Volume
101
Issue
9
Year of publication
1997
Pages
1215 - 1221
Database
ISI
SICI code
0005-9021(1997)101:9<1215:FPDOTV>2.0.ZU;2-I
Abstract
First principles periodic Hartree-Fock calculations of Li:MnO, LixMnO2 and CaMnO3 are reported from which direct evidence is presented to in dicate that the valence state of Mn remains essentially d(5) throughou t the series. The net spin moment on Mn, on the other hand, follows th at convential change from similar to 5 mu(B) to similar to 3 mu(B) ass ociated with the valence states Mn(II), Mn(III), Mn(IV).