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A strategy for optical properties investigation in ABe2BO3F2 (A=K, Rb, Cs) using finite field methods

The finite-field methods can be used to intuitively learn about the optical response and find out the atomic contributions to the birefringence and SHG tensors. In this paper, the linear and second-order nonlinear optical properties of ABe2BO3F2 family (A=K, Rb, Cs) compounds are investigated using... Full description

Contained in: Physica B, Condensed Matter Vol. 541 (2018), p. 111-115
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Links: Additional Link (dx.doi.org)
Additional Keywords: AUSTAUSCH
BOR
DOPPELBRECHUNG
KERNLADUNG
SAUERSTOFF
DOI: 10.1016/j.physb.2018.04.041
Notes: Copyright: Metadaten: TEMA, Copyright WTI-Frankfurt eG
Copyright: (C) Alle Rechte beim Herausgeber
Physical Description: 5 Seiten, 57 Quellen
ID (e.g. DOI, URN): 10.1016/j.physb.2018.04.041
PPN (Catalogue-ID): WTI059596384
Note: WTI TEMA DB
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520 |a The finite-field methods can be used to intuitively learn about the optical response and find out the atomic contributions to the birefringence and SHG tensors. In this paper, the linear and second-order nonlinear optical properties of ABe2BO3F2 family (A=K, Rb, Cs) compounds are investigated using the finite-field methods within different exchange-correlation functionals. The results show that the obtained birefringence and SHG tensors are in good agreement with the experimental values. The atomic contribution to the total birefringence was further investigated using the variation of the atomic charges, and the Born effective charges. The results show that the boron-oxygen groups give main contribution to the anisotropic birefringence. [Copyright Elsevier B.V. Reproduced with permission.] 
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