Web-based methods for X-ray and photoelectron spectroscopies
We present a simplified web-based application for simulating X-ray and photoelectron spectra of transition metals, built around the notion that web-based applications lower the bar for novice users. The application provides a simple interface to simulate X-ray absorption spectroscopy, resonant inela...
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| Veröffentlicht in: | Computational materials science 2021-12, Vol.200, p.110814, Article 110814 |
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| container_title | Computational materials science |
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| creator | Devereaux, Thomas P. Moritz, Brian Jia, Chunjing Kas, Joshua J. Rehr, John. J. |
| description | We present a simplified web-based application for simulating X-ray and photoelectron spectra of transition metals, built around the notion that web-based applications lower the bar for novice users. The application provides a simple interface to simulate X-ray absorption spectroscopy, resonant inelastic X-ray scattering, and angle-resolved photoemission spectroscopy, incorporating the effects of local electronic interactions, which give rise to multiplets, spin–orbit coupling, crystal field effects, and ligand hybridization/charge transfer. Results can be obtained that highlight the key role of photon polarization.
•A pair of web-based applications are introduced to enable a user to calculate X-ray photon spectroscopies.•The applications do not require downloads or installation and are driven by simple, intuitive interfaces.•Calculates photoemission, X-ray absorption, and resonant inelastic X-ray scattering.•Plots can be downloaded for further analysis. |
| doi_str_mv | 10.1016/j.commatsci.2021.110814 |
| format | Article |
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J.</creatorcontrib><creatorcontrib>SLAC National Accelerator Lab., Menlo Park, CA (United States)</creatorcontrib><creatorcontrib>SLAC National Accelerator Laboratory, Stanford Institute for Materials and Energy Sciences (SIMES)</creatorcontrib><collection>ScienceDirect Open Access Titles</collection><collection>Elsevier:ScienceDirect:Open Access</collection><collection>CrossRef</collection><collection>OSTI.GOV - Hybrid</collection><collection>OSTI.GOV</collection><jtitle>Computational materials science</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Devereaux, Thomas P.</au><au>Moritz, Brian</au><au>Jia, Chunjing</au><au>Kas, Joshua J.</au><au>Rehr, John. 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•A pair of web-based applications are introduced to enable a user to calculate X-ray photon spectroscopies.•The applications do not require downloads or installation and are driven by simple, intuitive interfaces.•Calculates photoemission, X-ray absorption, and resonant inelastic X-ray scattering.•Plots can be downloaded for further analysis.</abstract><cop>United States</cop><pub>Elsevier B.V</pub><doi>10.1016/j.commatsci.2021.110814</doi><orcidid>https://orcid.org/0000-0002-4411-3125</orcidid><orcidid>https://orcid.org/0000-0002-3747-8484</orcidid><orcidid>https://orcid.org/0000-0001-8072-9237</orcidid><orcidid>https://orcid.org/0000000237478484</orcidid><orcidid>https://orcid.org/0000000180729237</orcidid><orcidid>https://orcid.org/0000000244113125</orcidid><oa>free_for_read</oa></addata></record> |
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| ispartof | Computational materials science, 2021-12, Vol.200, p.110814, Article 110814 |
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| language | eng |
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| subjects | Angle-resolved photoemission ARPES CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY MATERIALS SCIENCE photoemission Resonant inelastic X-ray scattering RIXS X-ray absorption x-ray scattering x-ray spectroscopy XAS |
| title | Web-based methods for X-ray and photoelectron spectroscopies |
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