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Morphology of the GdVO4 crystal: first‐principles studies
Acta Crystallographica Section B ( IF 1.3 ) Pub Date : 2020-08-20 , DOI: 10.1107/s2052520620009002
Emiliana Laura Andreici Eftimie 1 , Nicolae M Avram 1 , Christian Jelsch 2 , Mirela Nicolov 3
Affiliation  

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.

中文翻译:

GdVO4晶体的形态:第一性原理研究

本文报道了基于第一原理密度泛函理论计算的理论研究,以从其内部结构预测四方GdVO 4晶体的外部形态。本研究使用了Bravais–Friedel–Donnay–Harker(BFDH)方法,附着能(AE)方法和表面能(SE)方法。在2D周期平板模型的框架中,使用CRYSTAL17代码计算了具有(110),(101)和(200)方向的三个主晶面的切片能量(内聚力,附着力和比表面)及其d hkl厚度。相对增长率(R hkl)和形态重要性(MI hkl)确定每个未松弛和松弛的面(hkl)。因此,基于BFDH,AE和SE方法预测的晶体形状由Wulff结构表示。根据上述方法,将晶体晶体的预测结果相互比较,并与实验观察到的形态进行比较。注意到在预测和观察到的晶体形态之间的令人满意的一致性。
更新日期:2020-10-07
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