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Ab initio calculation of spin fluctuation spectra using time-dependent density functional perturbation theory, plane waves, and pseudopotentials

Abstract:

We present an implementation of time-dependent density functional perturbation theory for spin fluctuations, based on plane waves and pseudopotentials. We compute the dynamic spin susceptibility self-consistently by solving the time-dependent Sternheimer equation, within the adiabatic local density approximation to the exchange and correlation kernel. We demonstrate our implementation by calculating the spin susceptibility of representative elemental transition metals, namely bcc Fe, fcc Ni, ...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
/10.1103/PhysRevB.97.024420

Authors


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Institution:
University of Oxford
Division:
MPLS Division
Department:
Materials
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS Division
Department:
Physics; Condensed Matter Physics
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Materials
Oxford college:
Wolfson College
Role:
Author
Publisher:
American Physical Society Publisher's website
Journal:
Physical Review B Journal website
Volume:
97
Issue:
2
Article number:
024420
Publication date:
2018-01-19
Acceptance date:
2018-01-08
DOI:
EISSN:
2469-9969
ISSN:
2469-9950
Source identifiers:
819331
Pubs id:
pubs:819331
UUID:
uuid:91bc62a3-f74b-470d-a3a0-8d33b322b0e7
Local pid:
pubs:819331
Deposit date:
2018-01-12

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