biostudies-literatureChattaraj ADepartment of Science and Technology, Ministry of Science and Technology, India3865https://www.ebi.ac.uk/biostudies/studies/S-EPMC8907277biostudies-literatureUnknown12(1)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_F compared with pure α. These results are promising to understand the properties of β-W.Scientific reportsCrucial role of oxygen on the bulk and surface electronic properties of stable β phase of tungsten.PMC8907277DST/EMR/2014/000971Claverie AKumar VChattaraj AKanjilal ASerin VJoulie SfalseCrucial role of oxygen on the bulk and surface electronic properties of stable β phase of tungsten.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_F compared with pure α. These results are promising to understand the properties of β-W.2022-01-01T00:00:00Z2022 Mar2025-04-26T03:55:09.388Z2025-04-06T10:57:16.729ZS-EPMC89072773526462810.1038/s41598-022-07658-7