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dc.contributor.author | Ryoo, Ji Hoon | - |
dc.contributor.author | Park, Cheol-Hwan | - |
dc.contributor.author | Souza, Ivo | - |
dc.date.accessioned | 2020-04-28T15:19:59Z | - |
dc.date.available | 2020-04-28T15:19:59Z | - |
dc.date.issued | 2019-06-15 | - |
dc.identifier | doi: 10.1103/PhysRevB.99.235113 | - |
dc.identifier | issn: 2469-9950 | - |
dc.identifier | e-issn: 2469-9969 | - |
dc.identifier.citation | Physical Review B 99(23): 235113 (2019) | - |
dc.identifier.uri | http://hdl.handle.net/10261/209509 | - |
dc.description.abstract | We present a method to compute the intrinsic spin Hall conductivity from first principles using an interpolation scheme based on maximally-localized Wannier functions. After obtaining the relevant matrix elements among the ab initio Bloch states calculated on a coarse k-point mesh, we Fourier transform them to find the corresponding matrix elements between Wannier states. We then perform an inverse Fourier transform to interpolate the velocity and spin-current matrix elements onto a dense k-point mesh, and use them to evaluate the spin Hall conductivity as a Brillouin-zone integral. This strategy has a much lower computational cost than a direct ab initio calculation, without sacrificing the accuracy. We demonstrate that the spin Hall conductivities of platinum and doped gallium arsenide, computed with our interpolation scheme as a function of the Fermi energy, are in good agreement with those obtained in previous first-principles studies. We also discuss certain approximations that can be made, in the spirit of the tight-binding method, to simplify the calculation of the velocity and spin-current matrix elements in the Wannier representation. | - |
dc.description.sponsorship | This work was supported by the Creative-Pioneering Research Program through Seoul National University and Korean NRF No2016R1A1A1A05919979 (J.H.R. and C.-H.P.), and by Grant No. FIS2016-77188-P from the Spanish Ministerio de Economía y Competitividad (I.S.). Computational resources were provided by KISTI Supercomputing Center (KSC-2018-CHA-0051). | - |
dc.language | eng | - |
dc.publisher | American Physical Society | - |
dc.relation | info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2016-77188-P | - |
dc.relation.isversionof | Publisher's version | - |
dc.rights | openAccess | - |
dc.title | Computation of intrinsic spin Hall conductivities from first principles using maximally localized Wannier functions | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1103/PhysRevB.99.235113 | - |
dc.relation.publisherversion | http://dx.doi.org/10.1103/PhysRevB.99.235113 | - |
dc.date.updated | 2020-04-28T15:20:00Z | - |
dc.contributor.funder | Seoul National University | - |
dc.contributor.funder | Ministerio de Economía y Competitividad (España) | - |
dc.contributor.funder | National Research Foundation of Korea | - |
dc.relation.csic | Sí | - |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003725 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100002551 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003329 | es_ES |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.openairetype | artículo | - |
item.fulltext | With Fulltext | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.cerifentitytype | Publications | - |
item.grantfulltext | open | - |
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