Electron correlation effect versus spin–orbit coupling for tungsten and impurities

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The electron correlation and spin–orbit coupling (SOC) effects are investigated for body-centered-cubic tungsten and intrinsic & irradiative impurities using first principles calculations based upon the density functional theory. It is found that the electron correlation between the localized 5d electrons and the SOC effect are significant in modifying the band structures and the formation energies of defects. For the latter one, the involving of electron correlation always makes the defects stabler than the Perdew–Burke–Ernzerhof results, while the SOC contributes diversely for different defects. Moreover, the migration barrier of single tungsten vacancy moving in ⟨111⟩ direction is explored, where the inclusion of electron correlations remarkably decreases the migration barrier, while the influence of SOC is almost negligible. This study can help to validate the previous studies on irradiative defects in tungsten and improve the further investigations.