Electronic and optical properties of NH4NO3 and NaNO3: an ab initio study

Bourahla, S.; Moustefai, S. Kouadri; Ghebouli, M.A.

doi:10.1007/s12648-015-0820-7

Cited by 3 publications

(1 citation statement)

References 31 publications

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“…After examining the PDOS, it is observed that the highest occupied states nearest to the Fermi energy level are primarily due to the contribution of O-p orbitals in both pure and K-doped NaNO 3 , whereas the lowest unoccupied states are predominantly p-orbitals in both pure and K-doped NaNO 3 . The obtained results are in good agreement with the previous research [46].…”

Section: Electronic Propertiessupporting

confidence: 93%

First-principles study on the structural, elastic, electronic, optical and thermophysical properties of NaNO₃ and K-doped NaNO₃

Mehra,

Ahmad,

Agrawal

et al. 2024

Phys. Scr.

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The present work represents the structural, electronic, elastic, and thermophysical properties of pure and K-doped NaNO3 obtained using DFT calculations. The estimated structural properties of NaNO3 correspond well with the existing reported values. Electronic characteristics such as band structure and density of statesof pure and doped NaNO3 are analyzed where the calculated band gaps for pure and K-doped NaNO3 are found to be 3.05 eV and 2.90 eV, respectively. The Berry–phase calculations carried out on both systems showed the existence of ferroelectric polarization, where an enhanced spontaneous polarization value of 36 μC/cm2 for K-doped NaNO3, as compared to 20 μC/cm2 for intrinsic NaNO3. The thermophysical properties such as bulk modulus (B0), Debye temperature (θD), and specific heat capacity (Cv) were calculated over a wide temperature range from 0K to 800 K. The linear optical properties namely the dielectric constant, refractive index, absorption coefficient, extinction coefficient and electron energy loss function are calculated in wide energy range from 0 to 30 eV and discussed in detail.

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Section: Electronic Propertiessupporting

confidence: 93%

First-principles study on the structural, elastic, electronic, optical and thermophysical properties of NaNO₃ and K-doped NaNO₃

Mehra,

Ahmad,

Agrawal

et al. 2024

Phys. Scr.

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show abstract

First-principles investigation of optical properties of AlFe(2-x)MxB2 (x= 0–1), (M= Cr, V) intermetallic compounds

Atalay

Derin

Khanghah

2022

Computational Condensed Matter

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Mechanical effects of Cr and V substitutions in AlFe2B2 by first-principles calculations

Atalay,

Derin

2024

Computational Materials Science

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Electronic and optical properties of NH4NO3 and NaNO3: an ab initio study

Cited by 3 publications

References 31 publications

First-principles study on the structural, elastic, electronic, optical and thermophysical properties of NaNO₃ and K-doped NaNO₃

First-principles study on the structural, elastic, electronic, optical and thermophysical properties of NaNO₃ and K-doped NaNO₃

First-principles investigation of optical properties of AlFe(2-x)MxB2 (x= 0–1), (M= Cr, V) intermetallic compounds

Mechanical effects of Cr and V substitutions in AlFe2B2 by first-principles calculations

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Electronic and optical properties of NH4NO3 and NaNO3: an ab initio study

Cited by 3 publications

References 31 publications

First-principles study on the structural, elastic, electronic, optical and thermophysical properties of NaNO3 and K-doped NaNO3

First-principles study on the structural, elastic, electronic, optical and thermophysical properties of NaNO3 and K-doped NaNO3

First-principles investigation of optical properties of AlFe(2-x)MxB2 (x= 0–1), (M= Cr, V) intermetallic compounds

Mechanical effects of Cr and V substitutions in AlFe2B2 by first-principles calculations

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Product

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First-principles study on the structural, elastic, electronic, optical and thermophysical properties of NaNO₃ and K-doped NaNO₃

First-principles study on the structural, elastic, electronic, optical and thermophysical properties of NaNO₃ and K-doped NaNO₃