We have measured the electric-field-gradient (EFG) parameters VZZ and η and their temperature dependences at the two Zr sites in the intermetallic compound Zr3Fe using perturbed-angular-correlation spectroscopy and the probe 181Hf→181Ta. At temperatures below the peritectic transformation at ≈ 1158 K, at each Zr site, we observed well-defined EFG's, characterized by sharp spectral lines. A high-frequency, very asymmetric nuclear electric-quadrupole interaction characterizes the first Zr site, which represents approximately one-third of the probes. A low-frequency, nearly axially symmetric nuclear electric-quadrupole interaction characterizes the second Zr site, which represents approximately two-thirds of the probes. Near and above the peritectic transformation, the results show the effects of the decomposition of Zr3Fe into Zr and Zr2Fe and subsequent melting. We have compared the values of VZZ and η measured at laboratory temperature to those calculated using the first-principles, self-consistent real-space linear muffin-tin atomic sphere approximation (RS-LMTO-ASA) band-theory method. Overall the magnitudes of VZZ and η calculated using the RS-LMTO-ASA method agree reasonably well with the experimental values.
|Original language||English (US)|
|Number of pages||5|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Jan 1 2002|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics