Issue 34, 2020

The partition principles for atomic-scale structures and their physical properties: application to the nonlinear optical crystal material KBe2BO3F2

Abstract

In implementing the materials genome approach to search for new materials with interesting properties or functions, it is necessary to find the correct functional motif. To this end, it is common to partition an extended structure into various building units and then partition its properties to find the appropriate functional motif. We have developed the general principles for partitioning a structure and its properties in terms of a set of atoms and bonds by analyzing the differential cross-sections of neutron and X-ray scattering phenomena and proposed the procedures with which to partition an extended structure and its properties. We demonstrate how these procedures work by analyzing the nonlinear optical crystal KBe2BO3F2. Our partitioning analysis of KBe2BO3F2 leads to the conclusion that the second harmonic generation response of KBe2BO3F2 is dominated by the ionically bonded metal-centered groups.

Graphical abstract: The partition principles for atomic-scale structures and their physical properties: application to the nonlinear optical crystal material KBe2BO3F2

Supplementary files

Article information

Article type
Paper
Submitted
21 5 2020
Accepted
23 7 2020
First published
24 7 2020

Phys. Chem. Chem. Phys., 2020,22, 19299-19306

The partition principles for atomic-scale structures and their physical properties: application to the nonlinear optical crystal material KBe2BO3F2

Z. Cai, X. Cheng, M. Whangbo, M. Hong and S. Deng, Phys. Chem. Chem. Phys., 2020, 22, 19299 DOI: 10.1039/D0CP02755C

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