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Quantifying the influence of 3d-4s mixing on linearly coordinated metal-ions by L2,3-edge XAS and XMCD.
Huzan, Myron S; Burrow, Timothy G; Fix, Manuel; Breitner, Franziska A; Chong, Sut Kei; Bencok, Peter; Aramini, Matteo; Jesche, Anton; Baker, Michael L.
Afiliación
  • Huzan MS; Department of Chemistry, The University of Manchester Manchester M13 9PL UK michael.baker@manchester.ac.uk.
  • Burrow TG; The University of Manchester at Harwell, Diamond Light Source, Harwell Campus OX11 0DE UK.
  • Fix M; Department of Chemistry, The University of Manchester Manchester M13 9PL UK michael.baker@manchester.ac.uk.
  • Breitner FA; The University of Manchester at Harwell, Diamond Light Source, Harwell Campus OX11 0DE UK.
  • Chong SK; EP VI, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg D-86159 Augsburg Germany.
  • Bencok P; EP VI, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg D-86159 Augsburg Germany.
  • Aramini M; Department of Chemistry, The University of Manchester Manchester M13 9PL UK michael.baker@manchester.ac.uk.
  • Jesche A; The University of Manchester at Harwell, Diamond Light Source, Harwell Campus OX11 0DE UK.
  • Baker ML; Diamond Light Source, Harwell Science and Innovation Campus Chilton, Didcot OX11 0DE UK.
Chem Sci ; 15(7): 2433-2442, 2024 Feb 14.
Article en En | MEDLINE | ID: mdl-38362431
ABSTRACT
The mixing valence d and s orbitals are predicted to strongly influence the electronic structure of linearly coordinated molecules, including transition metals, lanthanides and actinides. In specific cases, novel magnetic properties, such as single-ion magnetic coercivity or long spin decoherence times, ensue. Inspired by how the local coordination symmetry can engender such novel phenomena, in this study, we focus our attention on dopants (Mn, Fe, Co, Ni, Cu) in lithium nitride to accept innovation from molecular magnetism in a high symmetry P6/mmm solid-state crystal. The linear coordination environment results in strong 3d-4s mixing, proving to be an ideal series to investigate the role of d-s mixing and bonding on electronic structure and magnetism. It is shown that L2,3-edge XAS can be applied to experimentally identify the presence of 3d-4s mixing and the influence this has on the ligand-field splitting. XMCD specifies how spin-orbit coupling is affected. The combined spectroscopies are analysed to determine the effect of 4s mixing with support from ab initio calculations. The results provide new insight of relevance to future applications, including quantum information processing and the sustainable replacement of rare earths in magnets.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Chem Sci Año: 2024 Tipo del documento: Article Pais de publicación: Reino Unido
Texto completo
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Chem Sci Año: 2024 Tipo del documento: Article Pais de publicación: Reino Unido