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It is important to investigate the electronic structures and optical properties of the UV NLO compound containing lone-pairs electrons, aiming to make a subtle balance among relative large SHG response, big birefringence and deep bandgap. In this paper, the electronic structures and optical properties of M 2 B 5 O 9 Cl (M=Sr, Ba, and Pb) have been investigated using the DFT...
Effect of cations on the magnetic and optical properties of Li2Pb2CuB4O10 has been explored. It is shown that Li2Pb2CuB4O10 is a paramagnetic material due to the absence of the exchange way between magnetic active units around copper ions, although a local magnetic moment about 1.59 μB exists around Cu–O. Li2Pb2CuB4O10 exhibits a UV absorption edge of 356nm which attributes to electronic transition...
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