Fully first-principles calculations for the second-harmonic susceptibilities of recently synthesized alkali-metal chalcogenides such as KPSe6, K2 P2 Se6, LiAsS2, and NaAsSe2 predict a record-breaking second-harmonic generation coefficient among materials with band gaps larger than 1.0 eV, with the highest value being that for NaAsSe2, namely, 324.6 pm/V. A detailed analysis of their highly precise full-potential linearized augmented plane-wave electronic structures suggests that it is a quasi-one-dimensional structural anisotropy with a strong covalent character that yields the very large second-harmonic coefficients.
|Original language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Jun 9 2009|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics