The geometric structure,electronic structure,and optical properties of CdHg(SCN)4 crystal are calculated by using the density functional perturbation theory and Green function screening Coulomb interaction approxima...The geometric structure,electronic structure,and optical properties of CdHg(SCN)4 crystal are calculated by using the density functional perturbation theory and Green function screening Coulomb interaction approximation.The band gap of CdHg(SCN)4 crystal is calculated to be 3.198 eV,which is in good agreement with the experimental value 3.265 eV.The calculated second-order nonlinear optical coefficients are d14 = 1.2906 pm/V and d15 = 5.0928 pm/V,which are in agreement with the experimental results(d14=(1.4 ±0.6) pm/V and d15=(6.0 ±0.9) pm/V).Moreover,it is found that the contribution to the valence band mainly comes from Cd-4d,Hg-5d states,and the contributions to the valence band top and the conduction band bottom predominantly come from C-2p,N-2p,and S-3p states.The second-order nonlinear optical effect of CdHg(SCN)_4 crystal results mainly from the internal electronic transition of(SCN)^-.展开更多
Single crystals of chlorine doped zinc cadmium thiocyanate (ZCTC:Cl) have bee n grown from the mixed solution of KCl and H 2O with the evaporation method at 40 degree.The content of the dopants in the crystal has been...Single crystals of chlorine doped zinc cadmium thiocyanate (ZCTC:Cl) have bee n grown from the mixed solution of KCl and H 2O with the evaporation method at 40 degree.The content of the dopants in the crystal has been determined and chan ges of crystal properties due to the dopants are described.Comparision of the pr operties between the doped ZCTC single crystal and the crystals grown from other solution is given.It is found that ZCTC single crystal doped with suitable amou nt of Cl has some better properties than the ZCTC crystals grown from other solu tion.Reasonable explanation has also been given.展开更多
The title copound Manganese Mercury Tetrathiocyanate (MnHg (SCN)(4)) has been synthesized and its structure has been determined. It belongs to tetragonal system, I (4) over bar space group. The cell dimensions are: a ...The title copound Manganese Mercury Tetrathiocyanate (MnHg (SCN)(4)) has been synthesized and its structure has been determined. It belongs to tetragonal system, I (4) over bar space group. The cell dimensions are: a = 1.1324 (3) nm, c = 0.4270 (2) nm, V = 0.5475 (3) nm(3), Z = 2, D-c = 2.959 g/cm(3), R = 0.028, R-w = 0.037. The structure feature of the crystal is the Hg-S-C=N-Mn bridge which leads to the formation of an infinite three dimensional network. Irradiated by a 1064 nm Nd:YAG laser beam, MnHg (SCN), shows a 532 nm second harmonic intensity which is 18 times as that of organic nonlinear optical crystal urea, and therefore shows a quite promising application value as a useful nonliear optical material.展开更多
基金supported by the National Natural Science Foundation of China(Grant No.51372140)the Youth Scientist Fund of Shandong Province,China(Grant No.BS2011CL025)the Basic Discipline Research Fund of China University of Petroleum,Beijing,China(Grant No.01JB0169)
文摘The geometric structure,electronic structure,and optical properties of CdHg(SCN)4 crystal are calculated by using the density functional perturbation theory and Green function screening Coulomb interaction approximation.The band gap of CdHg(SCN)4 crystal is calculated to be 3.198 eV,which is in good agreement with the experimental value 3.265 eV.The calculated second-order nonlinear optical coefficients are d14 = 1.2906 pm/V and d15 = 5.0928 pm/V,which are in agreement with the experimental results(d14=(1.4 ±0.6) pm/V and d15=(6.0 ±0.9) pm/V).Moreover,it is found that the contribution to the valence band mainly comes from Cd-4d,Hg-5d states,and the contributions to the valence band top and the conduction band bottom predominantly come from C-2p,N-2p,and S-3p states.The second-order nonlinear optical effect of CdHg(SCN)_4 crystal results mainly from the internal electronic transition of(SCN)^-.
文摘Single crystals of chlorine doped zinc cadmium thiocyanate (ZCTC:Cl) have bee n grown from the mixed solution of KCl and H 2O with the evaporation method at 40 degree.The content of the dopants in the crystal has been determined and chan ges of crystal properties due to the dopants are described.Comparision of the pr operties between the doped ZCTC single crystal and the crystals grown from other solution is given.It is found that ZCTC single crystal doped with suitable amou nt of Cl has some better properties than the ZCTC crystals grown from other solu tion.Reasonable explanation has also been given.
文摘The title copound Manganese Mercury Tetrathiocyanate (MnHg (SCN)(4)) has been synthesized and its structure has been determined. It belongs to tetragonal system, I (4) over bar space group. The cell dimensions are: a = 1.1324 (3) nm, c = 0.4270 (2) nm, V = 0.5475 (3) nm(3), Z = 2, D-c = 2.959 g/cm(3), R = 0.028, R-w = 0.037. The structure feature of the crystal is the Hg-S-C=N-Mn bridge which leads to the formation of an infinite three dimensional network. Irradiated by a 1064 nm Nd:YAG laser beam, MnHg (SCN), shows a 532 nm second harmonic intensity which is 18 times as that of organic nonlinear optical crystal urea, and therefore shows a quite promising application value as a useful nonliear optical material.