Abstract
Electronic structure, spontaneous polarization and optical properties of single crystal BaTeMo 2O 9 have been investigated based on density-functional theory. It is found that BaTeMo 2O 9 has a direct-band-gap of 2.78 eV and there exists obvious hybridization between O 2p–Te 5p and O 2p–Mo 4d states. The results show that this compound is a good ferroelectric with large spontaneous polarization, which mainly arises from the strong Te–O and Mo–O hybridization. The interband contributions to the peaks of the optical spectra are discussed in details. Furthermore, the nonlinear optical properties are calculated by using 2 n + 1 theorem applied to an electric-field dependent energy functional. The large NLO susceptibilities reveal that BaTeMo 2O 9 is a high-performance NLO crystal.
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