{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Chattaraj A"],"funding":["Department of Science and Technology, Ministry of Science and Technology, India"],"pagination":["3865"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC8907277"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["12(1)"],"pubmed_abstract":["The A15 β phase of tungsten has recently attracted great interest for spintronic applications due to the finding of giant spin-Hall effect. As β phase is stabilized by oxygen, we have studied the electronic structure of O-doped β-W from first principles calculations. It is found that 20 at.% O-doping makes β phase lower in energy than α-W. These results are in good agreement with energy dispersive X-ray spectroscopy which also shows ~ 16.84 at.% O in 60 nm thick W films. The latter has predominantly β phase as confirmed by grazing incidence X-ray diffraction (XRD). The simulated XRD of bulk β having 15.79 at.% O also agrees with XRD results. Oxygen binds strongly on the surface and affects the Dirac fermion behavior in pure β-W. There is structural disorder, O-inhomogeneity, and higher density-of-states in O-doped β-W at E<sub>F</sub> compared with pure α. These results are promising to understand the properties of β-W."],"journal":["Scientific reports"],"pubmed_title":["Crucial role of oxygen on the bulk and surface electronic properties of stable β phase of tungsten."],"pmcid":["PMC8907277"],"funding_grant_id":["DST/EMR/2014/000971"],"pubmed_authors":["Claverie A","Kumar V","Chattaraj A","Kanjilal A","Serin V","Joulie S"],"additional_accession":[]},"is_claimable":false,"name":"Crucial role of oxygen on the bulk and surface electronic properties of stable β phase of tungsten.","description":"The A15 β phase of tungsten has recently attracted great interest for spintronic applications due to the finding of giant spin-Hall effect. As β phase is stabilized by oxygen, we have studied the electronic structure of O-doped β-W from first principles calculations. It is found that 20 at.% O-doping makes β phase lower in energy than α-W. These results are in good agreement with energy dispersive X-ray spectroscopy which also shows ~ 16.84 at.% O in 60 nm thick W films. The latter has predominantly β phase as confirmed by grazing incidence X-ray diffraction (XRD). The simulated XRD of bulk β having 15.79 at.% O also agrees with XRD results. Oxygen binds strongly on the surface and affects the Dirac fermion behavior in pure β-W. There is structural disorder, O-inhomogeneity, and higher density-of-states in O-doped β-W at E<sub>F</sub> compared with pure α. These results are promising to understand the properties of β-W.","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Mar","modification":"2025-04-26T03:55:09.388Z","creation":"2025-04-06T10:57:16.729Z"},"accession":"S-EPMC8907277","cross_references":{"pubmed":["35264628"],"doi":["10.1038/s41598-022-07658-7"]}}