Understanding the piezocatalytic properties of the BaTiO3(001) surface via density functional theoryElectronic supplementary information (ESI) available: Band structure of bulk BTO from GGA+U calculation; band gap vs. strain for bulk BTO; band structure and DOS of bulk/2L/3L/4L BTO from HSE calculation; layer charge center shift; overall charge center shift; planar charge density change; and space charge redistribution. See DOI: https://doi.org/10.1039/d2cp05631c
In: Physical chemistry chemical physics, Jg. 25 (2023), Heft 12, S. 8631-8640
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Understanding the piezocatalytic properties of the BaTiO3(001) surface via density functional theoryElectronic supplementary information (ESI) available: Band structure of bulk BTO from GGA+U calculation; band gap vs. strain for bulk BTO; band structure and DOS of bulk/2L/3L/4L BTO from HSE calculation; layer charge center shift; overall charge center shift; planar charge density change; and space charge redistribution. See DOI: https://doi.org/10.1039/d2cp05631c
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Autor/in / Beteiligte Person: | Zhou, Zeying ; Zhan, Cheng ; Kan, Erjun |
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Zeitschrift: | Physical chemistry chemical physics, Jg. 25 (2023), Heft 12, S. 8631-8640 |
Veröffentlichung: | 2023 |
Medientyp: | serialPeriodical |
ISSN: | 1463-9076 (print) |
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