Počet záznamů: 1
X-ray photoelectron spectra and the electronic band structure for non-centrosymmetric Bi2ZnB2O7 nonlinear single crystal
0342939 - UEK-B 2011 RIV GB eng J - Článek v odborném periodiku
Reshak, Ali H - Chen, X. - Kityk, I. V. - Auluck, S. - Iliopoulos, K. - Couris, S. - Khenata, R.
X-ray photoelectron spectra and the electronic band structure for non-centrosymmetric Bi2ZnB2O7 nonlinear single crystal.
Current Opinion in Solid State & Materials Science. Roč. 12, č. 2 (2009), s. 26-31 ISSN 1359-0286
Výzkumný záměr: CEZ:AV0Z60870520
Klíčová slova: bismuth borate * BIB3O6 * generalized gradient approximation
Kód oboru RIV: BO - Biofyzika
Impakt faktor: 4.000, rok: 2009
We have synthesized and characterized the bismuth borate Bi2ZnB2O7 single crystals. The results of the experimental measurements of the X-ray diffraction (XRD) and X-ray photoelectron spectrum (XPS) along with an ab initio theoretical study of the electronic band structure, and density of states, are reported. The theoretical calculations are based on crystal structure built from our experimentally determined atomic parameters. The theoretical calculations have been done by using the full potential linearized augmented plane wave (FP-LAPW) method. We applied the Perdew-Burke-Ernzerhof generalized gradient approximation (GGA) and the Engel-Vosko GGA formalism. The observed XPS pattern is in good agreement with the theoretical one, confirming the pure phase of Bi2ZnB2O7. The purity and composition of the as-prepared sample are studied by XPS analysis. XPS measurements show that the bismuth possesses +3 valence state, and Zn and B species exist only in the traditional valence states of Zn2+ and B3+.
Trvalý link: http://hdl.handle.net/11104/0185540