Structural, Electronic, and Mechanical Properties of A3Mn2O7 (A=Sr, Ca): Ab Initio Calculation
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Tarih
2019
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Taylor & Francis Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In the present study, the structural, electronic, optical, and mechanical properties of the Ruddlesden-Popper type oxide compounds are investigated by means of density functional theory. In our calculation, spin polarized electron band structures and density of the state were identified by adding to the spin contribution of the Mn-atom. For A(3)Mn(2)O(7) compounds, the real and imaginary parts of the dielectric function and other optical properties, such as energy loss function, effective number of valence electrons, and effective optical dielectric constant, were calculated accordingly. In addition, the bulk modules, shear modules, Young's modulus and Poisson ratios, anisotropy factors, sound velocities, and Debye temperatures for these compounds were calculated too.
Açıklama
Joint International 14th Russia/CIS/Baltic/Japan Symposium on Ferroelectricity (RCBJSF) -- MAY 14-18, 2018 -- St Petersburg, RUSSIA
Anahtar Kelimeler
Ruddlesden-popper, electronic structure, elastic constants, first principles calculation
Kaynak
Ferroelectrics
WoS Q Değeri
Q4
Scopus Q Değeri
Q4
Cilt
538
Sayı
1
