You are here

Publications

Found 29 results
Filters: Keyword is total-energy calculations and Author is Wang, C. Z.  [Clear All Filters]
2018
J. J. Liao, Zhang, J. P., Wang, C. Z., and Lin, S. W., Electrochemical and density functional theory investigation on the differential behaviors of core-ring structured NiCo2O4 nanoplatelets toward heavy metal ions, Analytica Chimica Acta, vol. 1022, pp. 37-44, 2018.
M. Sakurai, Wu, S. Q., Zhao, X., Nguyen, M. C., Wang, C. Z., Ho, K. M., and Chelikowsky, J. R., Magnetocrystalline anisotropy in YCo5 and ZrCo5 compounds from first-principles real-space pseudopotentials calculations, Physical Review Materials, vol. 2, p. 084410, 2018.
M. I. Mendelev, Zhang, F., Song, H., Sun, Y., Wang, C. Z., and Ho, K. M., Molecular dynamics simulation of the solid-liquid interface migration in terbium, Journal of Chemical Physics, vol. 148, p. 214705, 2018.
S. Yu, Zhao, X., Wu, S. Q., Nguyen, M. C., Zhu, Z. Z., Wang, C. Z., and Ho, K. M., New structures of Fe3S for rare-earth-free permanent magnets, Journal of Physics D-Applied Physics, vol. 51, p. 075001, 2018.
Z. J. Yang, Wu, S. Q., Zhao, X., Nguyen, M. C., Yu, S., Wen, T. Q., Tang, L., Li, F. X., Ho, K. M., and Wang, C. Z., Structures and magnetic properties of iron silicide from adaptive genetic algorithm and first-principles calculations, Journal of Applied Physics, vol. 124, p. 073901, 2018.
F. Yang, Yang, L., Ai, C. Z., Xie, P. C., Lin, S. W., Wang, C. Z., and Lu, X. H., Tailoring Bandgap of Perovskite BaTiO3 by Transition Metals Co-Doping for Visible-Light Photoelectrical Applications: A First-Principles Study, Nanomaterials, vol. 8, p. 455, 2018.
X. Gui, Zhao, X., Sobczak, Z., Wang, C. Z., Klimczuk, T., Ho, K. M., and Xie, W. W., Ternary Bismuthide SrPtBi2: Computation and Experiment in Synergism to Explore Solid-State Materials, Journal of Physical Chemistry C, vol. 122, pp. 5057-5063, 2018.
2017
Z. Zhu, Wu, P., Wu, S. Q., Xu, L. H., Xu, Y. X., Zhao, X., Wang, C. Z., and Ho, K. M., An Efficient Scheme for Crystal Structure Prediction Based on Structural Motifs, Journal of Physical Chemistry C, vol. 121, pp. 11891-11896, 2017.
X. Zhao, Wang, C. Z., Kim, M., and Ho, K. M., Fe-Cluster Compounds of Chalcogenides: Candidates for Rare-Earth-Free Permanent Magnet and Magnetic Nodal-Line Topological Material, Inorganic Chemistry, vol. 56, pp. 14577-14583, 2017.
F. Yang, Lin, S. W., Yang, L., Liao, J. J., Chen, Y. J., and Wang, C. Z., First-principles investigation of metal-doped cubic BaTiO3, Materials Research Bulletin, no. 245421, pp. 372-378, 2017.
L. L. Liu, Sun, H. J., Wang, C. Z., and Lu, W. C., High-pressure structures of yttrium hydrides, Journal of Physics-Condensed Matter, vol. 29, p. 325401, 2017.
X. J. Liu and Wang, C. Z., Interplay between quantum confinement and surface effects in thickness selective stability of thin Ag and Eu films, Journal of Physics-Condensed Matter, vol. 29, p. 185504, 2017.
Z. Wang, Cao, X., Qiao, C., Zhang, R. J., Zheng, Y. X., Chen, L. Y., Wang, S. Y., Wang, C. Z., Ho, K. M., Fan, Y. J., Jin, B. Y., and Su, W. S., Novel penta-graphene nanotubes: strain-induced structural and semiconductor-metal transitions, Nanoscale, vol. 9, pp. 19310-19317, 2017.
C. Y. Du, Yu, L. W., Liu, X. J., Liu, L. L., and Wang, C. Z., Oscillatory electrostatic potential on graphene induced by group IV element decoration, Scientific Reports, vol. 7, p. 9, 2017.
X. Zhao, Yu, S., Wu, S. Q., Nguyen, M. C., Wang, C. Z., and Ho, K. M., Structures, phase transitions, and magnetic properties of Co3Si from first-principles calculations, Physical Review B, vol. 96, p. 024422, 2017.
L. H. Xiong, Wang, X. D., Yu, Q., Zhang, H., Zhang, F., Sun, Y., Cao, Q. P., Xie, H. L., Xiao, T. Q., Zhang, D. X., Wang, C. Z., Ho, K. M., Ren, Y., and Jiang, J. Z., Temperature-dependent structure evolution in liquid gallium, Acta Materialia, vol. 128, pp. 304-312, 2017.
Y. H. Dong, Lu, W. C., Xu, X., Zhao, X., Ho, K. M., and Wang, C. Z., Theoretical search for possible Au-Si crystal structures using a genetic algorithm, Physical Review B, vol. 95, p. 134109, 2017.
X. J. Liu and Wang, C. Z., Transition metal partially supported graphene: Magnetism and oscillatory electrostatic potentials, Journal of Applied Physics, vol. 122, p. 055303, 2017.
J. Liao, Yang, L., Wang, C. Z., and Lin, S., Tuning Cd adsorption behaviours on graphene by introducing defects: a first-principles study, Materials Technology, vol. 32, pp. 840-844, 2017.

Pages