Morphology of the GdVO₄ crystal: first-principles studies

Area of Science:

• Materials Science
• Solid State Chemistry
• Computational Materials Science

Background:

• Understanding crystal morphology is crucial for predicting material properties and optimizing synthesis.
• Tetragonal gadolinium vanadate (GdVO4) is a material with potential applications in various fields, necessitating detailed structural and morphological studies.

Purpose of the Study:

• To theoretically predict the external morphology of tetragonal GdVO4 crystals from its known internal structure.
• To compare different theoretical methods for morphology prediction and validate them against experimental data.

Main Methods:

• First-principles density functional theory (DFT) calculations were performed using the CRYSTAL17 code.
• The Bravais-Friedel-Donnay-Harker (BFDH), attachment energy (AE), and surface energy (SE) methods were employed.
• Slice energies and morphological importance (MI) were computed for key crystal faces.

Main Results:

• The study computed slice energies and morphological importance for (110), (101), and (200) faces of GdVO4.
• Crystal shapes were predicted using the Wulff construction based on BFDH, AE, and SE methods.
• Theoretical predictions demonstrated a satisfactory agreement with experimentally observed GdVO4 morphologies.

Conclusions:

• First-principles DFT calculations combined with BFDH, AE, and SE methods are effective in predicting GdVO4 crystal morphology.
• The theoretical approach provides a reliable basis for understanding and controlling the growth of GdVO4 crystals.