• Journal of the Mineralogical Society of Korea
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• v.16 no.1
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• pp.65-73
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• 2003

In this study we have derived the two correction methods of hydrogen bonding distance. In case of the intermediate or long hydrogen bond(＞2.5 $\AA$), hydrogen bonding distances can be corrected by using the function d(O-H)=exp((2.173-d(O…O))/0.138)+0.958 obtained by least- squares fit to the data from the neutron diffraction at low temperatures. The valence-least-squares method is effective for the distance correction of very short hydrogen bond(<2.5 $\AA$). The distance correction is necessary for the long intermolecular hydrogen bond obtained from X-ray diffraction analysis.

• International Journal of Internet, Broadcasting and Communication
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• v.7 no.1
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• pp.75-92
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• 2015

This paper presents the application of the bond valence method to estimate the valence charge distribution in several perovskite systems: $La_{{\tilde{1}}x}Pb_xMnO_3$ (x=0.1-0.5), $La_{0.6}Sr_{0.{\tilde{4}}x}Ti_xMnO_3$ (x=0.0-0.25) and $La_{{\tilde{1}}x}Sr_xCoO_3$ (x=0.1-0.5); the reviewing of their crystal structures is also incorporated. The results showed the failure of the elastic bonding mechanism in all studied systems and revealed the general deficit of the valence charge in their unit cells. This valence deficit was not associated with the structural defects and was not equally localized in all coordination spheres. As the content of substitution increased, the charge deficit declined systematically from balanced level, signifying the transfer of valence charge from the ${\tilde{B}}O_6$ to ${\tilde{A}}O_{12}$ spheres. This transfer depended on the valence deviation of spheres and the average reached near 2 electron per unit cell. The possible impact of the limitted accuracy of the available structural data on the bond valence results has also been considered.

• Bulletin of the Korean Chemical Society
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• v.2 no.3
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• pp.79-82
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• 1981

A calculation method of the dipole moments for square planar and tetrahedral complexes by the valence bond method has been developed and an example calculation was carried out choosing the square planar and tetrahedral $[M(Ⅱ)N_2Se_2]$ type complexes. The calculated values of the dipole moments by the valence bond method are higher than those of the approximate orbital method. We found that we may predict the geometric structure of the transition metal complexes comparing the calculated values of the dipole moments with the experimental values. A new method for definition of C' parameter has also developed on the basis of extended Huckel theory.

• Journal of the Korean Chemical Society
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• v.23 no.4
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• pp.198-205
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• 1979

A valence bond method of calculation of the dipole moments for octahedral $(M(III)0_3S_3)$ type complexes are developed, using $d^2sp^3 $hybrid orbitals of the central metal ions and the single basis set orbital of ligands. (M (III) =V (III), Cr (III), Mn (III), Fe (III), Co (III), Ru (III), Rh (III) and OS (III)). In this method the mixing coefficient of the valence basis sets for the central metal ion with the appropriate ligand orbitals is not required to be the same, differently from the molecular orbital method. The valence bond method is much more easier to calculate the dipole moments for octahedral complexes than the approximate molecular orbital method and the calculated results are also in the range of the experimental vaues.

• Journal of the Korean Ceramic Society
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• v.44 no.3 s.298
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• pp.175-181
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• 2007

Molecular dynamics simulation (MD) of $(62-x)CaO{\cdot}38Al_{2}O_{3}{\cdot}xBaO$ glasses has been carried out using empirical potentials with the covalent term. The simulations closely reproduce the total neutron correlation functions of glass with 5 mol% BaO and physical properties of these glasses such as elastic constants. For these glasses, aluminum is tetrahedrally coordinated by oxygen, but there is a part of five-fold and six-fold coordination of aluminum. There are no major changes to the mid-range structure of glass, as barium is substituted for calcium. To predict the barium coordination number, we have used the bond valence (BV) theory and also compared the results of simulation with Bond valence. The coordination number for oxygen around barium atoms is close to 8 and the average distance of barium and oxygen is nearly 2.80 A. The viscosity of these glasses increases with the content of barium oxide substituted for calcium oxide.

• Journal of the Korean Ceramic Society
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• v.44 no.10
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• pp.537-541
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• 2007

Microwave dielectric properties of $0.95 Ca_{0.85}Nd_{0.1}TiO_3-0.05LnAlO_3$ (Ln=Sm, DH, Er) were investigated as a function of sintering temperature and lanthanide ion type. A single perovskite phase with an orthorhombic structure was obtained throughout the entire range of composition. The dielectric constant (K) was dependent upon the dielectric polarizabilities and the B-site bond valence in the $ABO_3$ perovskite structure. The quality factor (Qf) of the specimens with $ErAlO_3$ was smaller than those with $SmAlO_3\;and/or\;DyAlO_3$ due to the smaller grain size. The temperature coefficient of resonant frequency (TCF) could be controlled from $107.28ppm/^{\circ}C$ at Ln=Sm to $87.23ppm/^{\circ}C$ at Ln=Er due to the changes of B-site bond valence in the $ABO_3$ perovskite structure.

• Korean Journal of Materials Research
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• v.16 no.6
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• pp.394-399
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• 2006

Ferroelectric $HoMnO_3$ thin films were deposited on the Si(100) substrate at $700^{\circ}C$ for 2 hrs by metalorganic chemical vapor deposition (MOCVD) and post-annealed at 850oC by rapid thermal process (RTP). Electrical properties and crystalline phases of $HoMnO_3$ thin films were investigated as a function of postannealing time. Single phase of hexagonal symmetry with c-axis preferred orientation was obtained from $HoMnO_3$ thin films post-annealed at $850^{\circ}C$ for 5 min, while the c-axis preferred orientation was decreased with the increase of post-annealing time, and the thin films post-annealed at $850^{\circ}C$ for 15 min showed the mixture phases of hexagonal and orthorhombic symmetry. P-E (Polarization-Electric field) hysteresis loop of ferroelectric $HoMnO_3$ thin films was observed only for the single phase of hexagonal symmetry, but that was not observed for the mixture phases of the hexagonal and orthorhombic symmetry, which was discussed with the bond valence of Mn ion of crystalline phase. Leakage current density was dependent on the microstructure of thin films as well as the change of valence of Mn ion.

• Journal of the Korean Ceramic Society
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• v.45 no.5
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• pp.251-255
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• 2008

Microwave dielectric properties of $MgTiO_3,\;MgWO_4,\;MgNb_2O_6$, and $MgTa_2O_6$ were investigated based on the structural characteristics. The dielectric constant (K) was dependent on the dielectric polarizabilities of the specimens, and the deviation of the observed dielectric polarizabilities (${\alpha}_{obs.}$) from the theoretical dielectric polarizabilities (${\alpha}_{theo.}$) were decreased with increasing of Mg-site bond valence. Quality factors (Qf) were affected by the sharing type of $MgO_6$ and $BO_6$ octahedra. Temperature coefficient of resonant frequency (TCF) was decreased with increasing of average octahedral distortion.

• Proceedings of the Korean Ceranic Society Conference
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• 2000.04a
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• pp.89.2-89.2
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• 2000

• Bulletin of the Korean Chemical Society
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• v.34 no.4
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• pp.1250-1252
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• 2013