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The electronic structure and optical properties of ABP2O7 (A = Na, Li) double phosphates

✍ Scribed by Yu. A. Hizhnyi; A. Oliynyk; O. Gomenyuk; S.G. Nedilko; P. Nagornyi; R. Bojko; V. Bojko


Publisher
Elsevier Science
Year
2008
Tongue
English
Weight
374 KB
Volume
30
Category
Article
ISSN
0925-3467

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✦ Synopsis


Partial densities of states and reflection spectra of NaAlP 2 O 7 , KAlP 2 O 7 and LiInP 2 O 7 double phosphate crystals are calculated by the full-potential linear-augmented-plane-wave (FLAPW) method. Experimental reflection spectra of KAlP 2 O 7 , CsAlP 2 O 7 and NaInP 2 O 7 are measured in the 4-20 eV energy range. The values of band gaps, E g , are found from a comparison of experiment and calculations to be 6.0 eV for NaAlP 2 O 7 and KAlP 2 O 7 , and 4.6 eV for LiInP 2 O 7 .


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