Electronic spectra of certain metal nitrates in the vacuum ultraviolet region

Sholokh, V. G.; Komyak, A. I.; Aleshkevich, N. I.; Titkov, E. F.

doi:10.1007/bf00662505

Cited by 2 publications

(1 citation statement)

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“…Reflection and photoemission of nitrates and chlorates of alkali metals at energies of 10-30 eV were studied in [3]. Systematic investigations of the reflection and absorption spectra of polycrystalline nitrates, carbonates, and sulfates were performed in [4][5][6]. In the majority of works, the optical spectra of the oxyanion crystals were interpreted based on the calculated energies of the molecular orbitals (MO) of AO m n − anions (A: C, N, S, Cl; n = 2, 3, 4; m = 1, 2), which did not allow the special features of their band structure to be completely taken into account.…”

Section: Introductionmentioning

confidence: 99%

Electronic structure and optical spectra of oxyanion crystals

Zhuravlev

Korabel’nikov

2009

Russ Phys J

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UDC 538.915 : 538.958 Band structure of lithium, sodium, and potassium nitrites, nitrates, chlorates, perchlorates, sulfites, and sulfates together with the state density and the imaginary part of the complex dielectric permittivity is calculated by the DFT-LDA method with the Perdew and Zunger (PZ) correlation potential using the software package CRYSTAL06 on the uniform grid comprising 512 points of the Brillouin zone in the approximation of the direct interband transitions and constant matrix element. Good agreement of experimental and theoretical optical spectra is established. It is demonstrated that the main specific features of the optical spectra at energies of 5-12 eV are determined by the complex anion structure and depend only slightly on the cation structure. The cation excitation energies are 25-28 eV for sodium salts and 15-18 eV for potassium ones.

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