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  Dynamical matrix diagonalization for the calculation of dispersive excitations

Rotter, M., Le, M. D., Boothroyd, A. T., & Blanco, J. A. (2012). Dynamical matrix diagonalization for the calculation of dispersive excitations. Journal of Physics: Condensed Matter, 24(21): 213201, pp. 213201-1-213201-23. doi:10.1088/0953-8984/24/21/213201.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0015-20DD-0 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0015-20DE-E
Genre: Journal Article

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 Creators:
Rotter, M.1, Author              
Le, M. D., Author
Boothroyd, A. T., Author
Blanco, J. A., Author
Affiliations:
1Martin Rotter, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863453              

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 Abstract: The solid state exhibits a fascinating variety of phases, which can be stabilized by the variation of external parameters such as temperature, magnetic field and pressure. Until recently, numerical analysis of magnetic and/or orbital phases with collective excitations on a periodic lattice tended to be done on a case-by-case basis. Nowadays dynamical matrix diagonalization (DMD) has become an important and powerful standard method for the calculation of dispersive modes. The application of DMD to the interpretation of inelastic neutron scattering (INS) data on dispersive magnetic excitations is reviewed. A methodical survey of calculations employing spin–orbit and intermediate coupling schemes is illustrated by examples. These are taken from recent work on rare earth, actinide and transition metal compounds and demonstrate the application of the formalism developed.

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Language(s): eng - English
 Dates: 2012-05-02
 Publication Status: Published in print
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 Rev. Method: -
 Identifiers: eDoc: 609477
DOI: 10.1088/0953-8984/24/21/213201
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Title: Journal of Physics: Condensed Matter
Source Genre: Journal
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Pages: - Volume / Issue: 24 (21) Sequence Number: 213201 Start / End Page: 213201-1 - 213201-23 Identifier: ISSN: 0953-8984