Cubic, hexagonal and tetragonal FeGe phases (x = 1, 1.5, 2): Raman spectroscopy and magnetic properties.

Area of Science:

• Materials Science
• Solid State Physics
• Computational Materials Design

Background:

• Computational materials design requires accurate methods for determining the composition and phase of novel materials.
• The iron-germanium (FeGe) system is a target for exploring new materials with potential applications.

Purpose of the Study:

• To establish reference Raman signatures for distinguishing between hexagonal and cubic FeGe structures.
• To identify Raman spectra for FeGe$_{2}$ and Fe$_{2}$Ge$_{3}$ phases.
• To support the computational design and fabrication of novel FeGe-based materials.

Main Methods:

• Experimental Raman spectroscopy was employed to analyze FeGe samples.
• First principles lattice dynamics calculations were performed to support experimental findings.
• Complementary characterization included transmission electron microscopy (TEM), X-ray diffraction (XRD), and magnetic measurements.

Main Results:

• Distinct Raman signatures were identified for hexagonal and cubic FeGe structures.
• Characteristic Raman spectra were obtained for FeGe$_{2}$ and Fe$_{2}$Ge$_{3}$ phases.
• Experimental results were validated by theoretical calculations and structural characterization.

Conclusions:

• Raman spectroscopy is an effective tool for phase and structure identification in the FeGe system.
• The established reference signatures facilitate the accurate characterization of FeGe materials.
• This work contributes to the advancement of computational materials design and fabrication.