Structural and electronic properties of lutecia from first principles

Area of Science:

• Solid State Physics
• Computational Materials Science
• Quantum Chemistry

Background:

• Lutetia (C-type Lu2O3) is a significant material with applications in various fields.
• Accurate theoretical prediction of its structural and electronic properties is crucial for material design.
• The role of localized Lu 4f electrons in theoretical calculations requires careful consideration.

Purpose of the Study:

• To investigate the structural and electronic properties of C-type Lu2O3.
• To evaluate the impact of different models for localized Lu 4f electrons in DFT calculations.
• To propose a practical computational scheme for Lu2O3 and related materials.

Main Methods:

• Projected Augmented Wave (PAW) method within Density Functional Theory (DFT).
• Two models for Lu 4f electrons: core and valence electrons.
• Perdew-Burke-Ernzerhof (PBE) and PBE+U functionals were employed.

Main Results:

• PBE calculations with Lu 4f as core electrons yielded good agreement with experimental crystal structure.
• PBE+U calculations with Lu 4f as valence electrons showed U(eff) dependency on the property.
• Variations in structural properties were rationalized by Lu 4f-O 2p electron repulsion and self-interaction errors.

Conclusions:

• The choice of model for Lu 4f electrons significantly impacts DFT results for Lu2O3.
• A practical computational scheme is proposed for accurate prediction of Lu2O3 properties when f-electron behavior is relevant.
• Understanding these computational nuances is key for advancing research in rare-earth oxides.