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Found 20 results
Filters: Keyword is total-energy calculations and Author is Ho, K. M.  [Clear All Filters]
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.
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.
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.
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.
2016
Z. Y. Wang, Dong, F., Shen, B., 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., “Electronic and optical properties of novel carbon allotropes”, Carbon, vol. 101, pp. 77-85, 2016.
X. J. Liu, Wang, C. Z., Hupalo, M., Ho, K. M., Thiel, P. A., and Tringides, M. C., “Interplay between surface and surface resonance states on height selective stability of fcc Dy(111) film at nanoscale”, Physical Chemistry Chemical Physics, vol. 18, pp. 31238-31243, 2016.
X. Zhao, Wang, C. Z., Yao, Y. X., and Ho, K. M., “Large magnetic anisotropy predicted for rare-earth-free Fe16-xCoxN2 alloys”, Physical Review B, vol. 94, p. 224424, 2016.
X. J. Liu, Wang, C. Z., Hupalo, M., Lin, H. Q., Ho, K. M., Thiel, P. A., and Tringides, M. C., “Metal intercalation-induced selective adatom mass transport on graphene”, Nano Research, vol. 9, pp. 1434-1441, 2016.
X. Zhao, Ke, L. Q., Wang, C. Z., and Ho, K. M., “Metastable cobalt nitride structures with high magnetic anisotropy for rare-earth free magnets”, Physical Chemistry Chemical Physics, vol. 18, pp. 31680-31690, 2016.
Z. Ye, Zhao, X., Li, S. D., Wu, S. Q., Wu, P., Nguyen, M. C., Guo, J. H., Mi, J. X., Gong, Z. L., Zhu, Z. Z., Yang, Y., Wang, C. Z., and Ho, K. M., “Robust diamond-like Fe-Si network in the zero-strain NaxFeSiO4 cathode”, Electrochimica Acta, vol. 212, pp. 934-940, 2016.
2015
X. J. Liu, Wang, C. Z., Lin, H. Q., Chang, K., Chen, J., and Ho, K. M., “Charge oscillations and interaction between potassium adatoms on graphene studied by first-principles calculations”, Physical Review B, vol. 91, p. 035415, 2015.
X. Zhao, Wu, S. Q., Lv, X. B., Nguyen, M. C., Wang, C. Z., Lin, Z. J., Zhu, Z. Z., and Ho, K. M., “Exploration of tetrahedral structures in silicate cathodes using a motif-network scheme”, Scientific Reports, vol. 5, p. 15555, 2015.
X. Zhao, Ke, L. Q., Nguyen, M. C., Wang, C. Z., and Ho, K. M., “Structures and magnetic properties of Co-Zr-B magnets studied by first-principles calculations”, Journal of Applied Physics, vol. 117, p. 243902, 2015.