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- W3089271726 endingPage "165645" @default.
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- W3089271726 abstract "First-principles calculations of electrons, phonons and elasticity are used to investigate KH 2 PO 4 based on the density-functional theory. Calculated lattice parameters are in agreement with the available theoretical and exprimental data. Electronic structure reveals that the KH 2 PO 4 has a direct band gap. Calculated phonons show that the vibration of O 1 …H O 2 causes a LO* split, generating the second harmonics generation (SHG) and double refraction of KH 2 PO 4 because of the depolarization field of vibrational O 1 …H O 2 . Born effective charge proves the existence of depolarization field. Optical properties including the dieletric function, refractive index, extinction coefficient, reflectivity, abosrption coefficient, loss function, and optical conductivity are calculated, revealing that KH 2 PO 4 has a fine transmission and optical anisotropy. Elastic constants, elastic compliance, bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, compressibility, Lamé constants, sound velocity and Debye temperature of tetragonal KH 2 PO 4 are calculated to discuss the mechanical perperties." @default.
- W3089271726 created "2020-10-01" @default.
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- W3089271726 date "2020-12-01" @default.
- W3089271726 modified "2023-10-08" @default.
- W3089271726 title "Phonons splitting induces the second harmonic of tetragonal KH2PO4 by first-principles calculations" @default.
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- W3089271726 doi "https://doi.org/10.1016/j.ijleo.2020.165645" @default.
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