Hyperfine interaction studies with (181)Ta and (111)Cd probes in the compound Ti(2)Ag

Area of Science:

• Solid State Physics
• Materials Science
• Quantum Chemistry

Background:

• Understanding electric field gradients (EFG) is crucial for characterizing materials.
• Ti2Ag, a MoSi2-type compound, requires detailed site-specific analysis.
• Probe atom interactions within crystal lattices influence material properties.

Purpose of the Study:

• To experimentally determine the electric field gradients (EFG) at probe sites in Ti2Ag.
• To computationally assign these probe sites using ab initio calculations.
• To investigate the temperature dependence of EFG in Ti2Ag.

Main Methods:

• Time-differential perturbed angular correlation (TDPAC) spectroscopy was used for EFG measurements.
• Ab initio calculations based on density functional theory (DFT) were performed.
• The full-potential augmented plane wave plus local orbitals (FP-APW+lo) method (WIEN2k) was employed.

Main Results:

• EFG measurements were conducted for (181)Hf/(181)Ta and (111)In/(111)Cd probe sites from 24 to 1073 K.
• A single, weakly temperature-dependent EFG for Ta was attributed to the [4(e)4mm] Ti site.
• Two well-defined EFGs for Cd were correlated with the [4(e)4mm] Ti and [2(a)4/mmm] Ag sites.

Conclusions:

• The study successfully assigned probe sites in Ti2Ag using TDPAC and DFT.
• Specific lattice sites for Ta and Cd impurities were identified.
• The findings provide valuable insights into the local electronic environment in Ti2Ag.