TY - JOUR
T1 - First-principles prediction of an enhanced optical second-harmonic susceptibility of low-dimensional alkali-metal chalcogenides
AU - Song, Jung Hwan
AU - Freeman, Arthur J
AU - Bera, Tarun K.
AU - Chung, In
AU - Kanatzidis, Mercouri G.
PY - 2009/6/9
Y1 - 2009/6/9
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevB.79.245203
DO - 10.1103/PhysRevB.79.245203
M3 - Article
AN - SCOPUS:74849135646
SN - 1098-0121
VL - 79
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 24
M1 - 245203
ER -