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24 April 2024 |
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First Principle Local Density Approximation Description of the Electronic Properties of Ferroelectric Sodium Nitrite | | C. E. Ekuma
; M. Jarrell
; J. Moreno
; L. Franklin
; G. L. Zhao
; J. T. Wang
; D. Bagayoko
; | | Date: |
28 Aug 2012 | | Abstract: | The electronic structure of the ferroelectric crystal, NaNO$_2$, is studied
by means of first-principles, local density calculations. Our ab-initio,
non-relativistic calculations employed a local density functional approximation
(LDA) potential and the linear combination of atomic orbitals (LCAO). Following
the Bagayoko, Zhao, Williams, method, as enhanced by Ekuma, and Franklin
(BZW-EF), we solved self-consistently both the Kohn-Sham equation and the
equation giving the ground state charge density in terms of the wave functions
of the occupied states. We found an indirect band gap of 2.83 eV, from W to R.
Our calculated direct gaps are 2.90, 2.98, 3.02, 3.22, and 3.51 eV at R, W, X,
{Gamma}, and T, respectively. The band structure and density of states show
high localization, typical of a molecular solid. The partial density of states
shows that the valence bands are formed only by complex anionic states. These
results are in excellent agreement with experiment. So are the calculated
densities of states. Our calculated electron effective masses of 1.18, 0.63,
and 0.73 mo in the {Gamma}-X, {Gamma}-R, and {Gamma}-W directions,
respectively, show the highly anisotropic nature of this material. | | Source: | arXiv, 1208.5710 | | Services: | Forum | Review | PDF | Favorites | |
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