Novel study on the electron density distribution projection maps calculated via the discrete cosine transform

What is it about?

This article reports an attempt to draw the electron density distribution maps of the Mg3BN3 low pressure phase [Mg3BN3(L)] by using the DCT in order to confirm the utility of the DCT for analysing the internal structure of materials. It is found that the DCT can provide mirror-symmetric electron density distribution projection maps and a modified DCT can be used to calculate whole standard electron density distribution projection maps for the surface plane of the unit cell. Moreover, a real crystal structure that has a centre of symmetry can be determined by the DCT by transforming a 1/4 part of the mirror-symmetric electron density distribution projection map.

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Photo by Ritam Baishya on Unsplash

Photo by Ritam Baishya on Unsplash

Why is it important?

It has been found out that the DCT can be utilized for a new structure determination method. Moreover, this new method for crystal structure determination could develop crystal structure analysis further.