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Pd is one of the metals suitable for inducing low-temperature crystallizationin Ge. However, it is not clear how residual Pd atoms are integrated into theGe lattice. Therefore, time-differential perturbed angular correlations (TDPAC)technique using the 100Pd(100Rh) nuclear probe produced by recoil implantationhas been applied to study the hyperfine interactions of this probe insingle-crystalline undoped Ge. A Pd-vacancy complex aligned along the <111>crystallographic direction with a unique interaction frequency of 8.4(5) Mrad/shas been identified. This complex was measured to have a maximum relativefraction of about 76(4)% following annealing at 350 oC. Further annealing athigher temperatures reduced this fraction, possibly via dissociation of thecomplex. Calculations suggest dissociation energy of 1.94(5) eV for thecomplex. DFT calculations performed in this work are in reasonable goodagreement with the experimental values for the electric-field gradient of thedefect complex in Ge. The calculations predict a split-vacancy configurationwith the Pd on a bond-centred interstitial site having a nearest-neighboursemi-vacancy on both sides (V-PdBI-V).

TDPAC and first-principles study of electronic and structural properties of Pd-vacancy complex in undoped germanium