Study on electronic properties of Lu2SiO5 crystals

XIA Guanfang; LIU Tingyu; YAN Feinan; CHEN Jun

doi:10.3969/j.issn.1005-5630.2015.02.010

Journals >Optical Instruments >Volume 37 >Issue 2 >Page 138 > Article

Optical Instruments
Vol. 37, Issue 2, 138 (2015)

Study on electronic properties of Lu₂SiO₅ crystals

XIA Guanfang^*, LIU Tingyu, YAN Feinan, and CHEN Jun

Author Affiliations

[in Chinese]

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DOI: 10.3969/j.issn.1005-5630.2015.02.010 Cite this Article

XIA Guanfang, LIU Tingyu, YAN Feinan, CHEN Jun. Study on electronic properties of Lu₂SiO₅ crystals[J]. Optical Instruments, 2015, 37(2): 138 Copy Citation Text

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Abstract

Electronic properties of Lu2SiO5 crystals with oxygen vacancy and oxygen interstitial were investigated using the density functional theory with the generalized gradient approximation with Perdew-Burke-Ernzerhof(GGA-PBE). The electronic density of states is described in detail. The electronic density of states with oxygen vacancy is analyzed. The results show that oxygen vacancy can induce extra states in the band gap. VO5 can bring a new absorption band which is fit well with the 400~500 nm absorption band.

Keywords

electronic structures first principle point defects