Electronic structure of NaNO 2 in the ferroelectric phase and paraelectric phase

The full potential linearized augmented plane wave method is used within the generalized gradient approximation was used to calculate electronic structure of ferroelectric and paraelectric NaNO 2. In order to understand the difference of electronic structure between the ferroelectric and paraelectri...

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Bibliographic Details
Published inPhysics letters. A Vol. 269; no. 4; pp. 252 - 256
Main Authors Wang, Y.X., Zhong, W.L., Wang, C.L., Zhang, P.L., Peng, Y.P.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 2000
Subjects
Electronic band structure
Ferroelectrics
NaNO 2
77.80.-e
NaNO 2
Electronic band structure
Ferroelectrics
71.25.T
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Summary:The full potential linearized augmented plane wave method is used within the generalized gradient approximation was used to calculate electronic structure of ferroelectric and paraelectric NaNO 2. In order to understand the difference of electronic structure between the ferroelectric and paraelectric phase, the density of states and band structure were calculated. From the density of states analysis, we conclude that the hybridization between N p and O p is very important to the ferroelectric stability of NaNO 2. This is consistent with the analysis of band structure.
ISSN:0375-9601
1873-2429
DOI:10.1016/S0375-9601(00)00266-8