You are here

Publications

Found 65 results
Filters: Keyword is augmented-wave method  [Clear All Filters]
2018
V. Smetana, Mudryk, Y., Pecharsky, V. K., and Mudring, A. V., Controlling magnetism via transition metal exchange in the series of intermetallics Eu(T1, T2)(5)In (T = Cu, Ag, Au), Journal of Materials Chemistry C, vol. 6, pp. 1353-1362, 2018.
N. A. Zarkevich and Johnson, D. D., FeRh ground state and martensitic transformation, Physical Review B, vol. 97, p. 014202, 2018.
B. Li, Wang, H., Kawakita, Y., Zhang, Q., Feygenson, M., Yu, H. L., Wu, D., Ohara, K., Kikuchi, T., Shibata, K., Yamada, T., Ning, X. K., Chen, Y., He, J. Q., Vaknin, D., Wu, R. Q., Nakajima, K., and Kanatzidis, M. G., Liquid-like thermal conduction in intercalated layered crystalline solids, Nature Materials, vol. 17, p. 226-+, 2018.
M. C. Nguyen, Yao, Y. X., Wang, C. Z., Ho, K. M., and Antropov, V. P., Magnetocrystalline anisotropy in cobalt based magnets: a choice of correlation parameters and the relativistic effects, Journal of Physics-Condensed Matter, vol. 30, p. 195801, 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.
M. C. Nguyen, Chen, C., Zhao, X., Liu, J., Wang, C. Z., and Ho, K. M., Prediction of novel stable Fe-V-Si ternary phase, Journal of Alloys and Compounds, vol. 732, pp. 567-572, 2018.
M. C. Nguyen, Taufour, V., Bud'ko, S. L., Canfield, P. C., Antropov, V. P., Wang, C. Z., and Ho, K. M., Using first-principles calculations to screen for fragile magnetism: Case study of LaCrGe3 and LaCrSb3, Physical Review B, vol. 97, p. 184401, 2018.
2017
J. Kangsabanik, Chouhan, R. K., Johnson, D. D., and Alam, A., Anomalous random correlations of force constants on the lattice dynamical properties of disordered Au-Fe alloys, Physical Review B, vol. 96, pp. 2469-9950, 2017.
M. C. Nguyen, Zhou, L., Tang, W., Kramer, M. J., Anderson, I. E., Wang, C. Z., and Ho, K. M., Cluster-Expansion Model for Complex Quinary Alloys: Application to Alnico Permanent Magnets, Physical Review Applied, vol. 8, p. 054016, 2017.
S. H. Zhou, Tackes, C., and Napolitano, R., Enthalpy of Mixing in Al-Tb Liquid, Entropy, vol. 19, p. 290, 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.
N. H. Jo, Lin, Q. S., Nguyen, M. C., Kaluarachchi, U. S., Meier, W. R., Manni, S., Downing, S. S., Bohmer, A. E., Kong, T., Sun, Y., Taufour, V., Wang, C. Z., Ho, K. M., Bud'ko, S. L., and Canfield, P. C., Growth and characterization of BaZnGa, Philosophical Magazine, vol. 97, pp. 3317-3324, 2017.
U. S. Kaluarachchi, Deng, Y. H., Besser, M., Sun, K. W., Zhou, L., Nguyen, M. C., Yuan, Z. J., Zhang, C. L., Schilling, J. S., Kramer, M. J., Jia, S., Wang, C. Z., Ho, K. M., Canfield, P. C., and Bud'ko, S. L., Highly responsive ground state of PbTaSe2: Structural phase transition and evolution of superconductivity under pressure, Physical Review B, vol. 95, p. 224508, 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.
V. Smetana, Steinberg, S., and Mudring, A. V., Layered Structures and Disordered Polyanionic Nets in the Cation Poor Polar Intermetallics CsAu1.4Ga2.8 and CsAu2Ga2.6, Design, vol. 17, pp. 693-700, 2017.
J. Cui, Ding, Q. P., Meier, W. R., Bohmer, A. E., Kong, T., Borisov, V., Lee, Y., Bud'ko, S. L., Valenti, R., Canfield, P. C., and Furukawa, Y., Magnetic fluctuations and superconducting properties of CaKFe4As4 studied by As-75 NMR, Physical Review B, vol. 96, p. 104512, 2017.
I. Bigun, Steinberg, S., Smetana, V., Mudryk, Y., Kalychak, Y., Havela, L., Pecharsky, V., and Mudring, A. V., Magnetocaloric Behavior in Ternary Europium Indides EuT5In: Probing the Design Capability of First-Principles-Based Methods on the Multifaceted Magnetic Materials, Chemistry of Materials, vol. 29, pp. 2599-2614, 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.
U. S. Kaluarachchi, Taufour, V., Sapkota, A., Borisov, V., Kong, T., Meier, W. R., Kothapalli, K., Ueland, B. G., Kreyssig, A., Valenti, R., McQueeney, R. J., Goldman, A. I., Bud'ko, S. L., and Canfield, P. C., Pressure-induced half-collapsed-tetragonal phase in CaKFe4As4, Physical Review B, vol. 96, p. 140501, 2017.
C. Celania, Smetana, V., Provino, A., Pecharsky, V., Manfrinetti, P., and Mudring, A. V., R(3)Au(9)Pn (R = Y, Gd-Tm; Pn = Sb, Bi): A Link between Cu10Sn3 and Gd14Ag51, Inorganic Chemistry, vol. 56, pp. 7247-7256, 2017.
Z. Ye, Zhang, F., Sun, Y., Nguyen, M. C., Zhou, S. H., Zhou, L., Meng, F., Ott, R. T., Park, E., Besser, M., Kramer, M. J., Ding, Z. J., Mendelev, M. I., Wang, C. Z., Napolitano, R. E., and Ho, K. M., Structural hierarchy as a key to complex phase selection in Al-Sm, Physical Review Materials, vol. 1, p. 055601, 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.
W. Li, Huang, L., Pala, R. G. S., Lu, G. H., Liu, F., Evans, J. W., and Han, Y., Thickness-dependent energetics for Pb adatoms on low-index Pb nanofilm surfaces: First-principles calculations, Physical Review B, vol. 96, p. 205409, 2017.

Pages