Electronic structure of magnetic molecules V15: LDA+U calculations, X-ray emission and photoelectron spectra

D. W. Boukhvalov; E. Z. Kurmaev; A. Moewes; D. A. Zatsepin; V. M. Cherkashenko; S. N. Nemnonov; L. D. Finkelstein; Yu. M. Yarmoshenko; M. Neumann; V. V. Dobrovitski; M. I. Katsnelson; A. I. Lichtenstein; P. Koegerler

doi:10.1103/PhysRevB.67.134408

paper

Electronic structure of magnetic molecules V15: LDA+U calculations, X-ray emission and photoelectron spectra

arXiv:cond-mat/0209665 · doi:10.1103/PhysRevB.67.134408

Abstract

Electronic structure of V $_{15}$ magnetic molecules (K $_{6}$ [V $_{15}$ As $_{6}$ O $_{42}$ (H $_{2}$ O)] \cdot 8H $_{2}$ O) $ha s b ee n s t u d i e d u s in g L S D A + U ban d s t r u c t u r ec a l c u l a t i o n s, an d m e a s u r e m e n t so f X - r a y p h o t oe l ec t r o n (v a l e n ce ban d, cor e l e v e l s) an d X - r a y f l u or esce n ces p ec t r a (v ana d i u m K$ Î²_5 $an d L$ _{2,3} $, an d o x y g e n K$ Î± $) . E x p er im e n t sco n f i r m t ha t v ana d i u mi o n s a r e t e t r a v a l e n t inV$ _{15} $, an d t h e i r l oc a l a t o mi cs t r u c t u r e i sc l ose t o t ha t o f C aV$ _3 $O$ _7 $. C o m p a r i so n o f e x p er im e n t a l d a t a w i t h t h er es u l t so f e l ec t r o ni cs t r u c t u r ec a l c u l a t i o n ss h o w t ha tt h e L S D A + U m e t h o d p r o v i d es a d escr i pt i o n o f t h ee l ec t r o ni cs t r u c t u r eo f V$ _{15}$ which agrees well with experiments.

RevTeX 4, 7 pages, 10 figures