Morphology of the GdVO4 crystal: first‐principles studies

The present paper reports a theoretical investigation based on first‐principles density functional theory calculations to predict the external morphology of the tetragonal GdVO4 crystal from its internal structure. The Bravais–Friedel–Donnay–Harker (BFDH) method, attachment energy (AE) method and su...

Full description

Saved in:
Bibliographic Details
Published in:Acta crystallographica Section B, Structural science, crystal engineering and materials Structural science, crystal engineering and materials, 2020-10, Vol.76 (5), p.749-756
Main Authors: Andreici Eftimie, Emiliana-Laura, Avram, Nicolae M., Jelsch, Christian, Nicolov, Mirela
Format: Article
Language:English
Subjects:
Crystal morphology
Crystal structure
Density functional theory
first‐principles DFT
GdVO4
Growth rate
Morphology
Principles
Surface energy
Two dimensional models
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The present paper reports a theoretical investigation based on first‐principles density functional theory calculations to predict the external morphology of the tetragonal GdVO4 crystal from its internal structure. The Bravais–Friedel–Donnay–Harker (BFDH) method, attachment energy (AE) method and surface energy (SE) method were used in this study. Slice energies (cohesive, attachment and specific surface) of the three main crystal faces having (110), (101) and (200) orientation and their dhkl thicknesses were computed using CRYSTAL17 code, in the frame of a 2D periodic slab model. The relative growth rate (Rhkl) and the morphological importance (MIhkl) for each unrelaxed and relaxed (hkl) face of interest were determined. Consequently, the crystal shapes predicted based upon BFDH, AE and SE methods were represented by the Wulff construction. The results of the morphology crystal predictions, based on the above methods, were compared both against each other and against the experimentally observed morphologies. A quite satisfactory agreement between the predicted and observed crystal morphologies is noticed. This paper reports first‐principles density functional theory calculations to predict the crystal growth morphology and equilibrium shape of GdVO4 crystal. The Bravais–Friedel–Donnay–Harker method, the attachment energy method and the surface energy method, in the frame of a 2D periodic slab model, were used.
ISSN:2052-5206
2052-5192
2052-5206
DOI:10.1107/S2052520620009002