Selected Publications

  1. Artificial intelligence for high-throughput discovery of topological insulators: the example of alloyed tetradymites, Guohua Cao, Runhai Ouyang, Luca M. Ghiringhelli, Matthias Scheffler, Huijun Liu, Christian Carbogno, Zhenyu Zhang, Physical Review Materials 4, 034204 (2020).

  2. High thermoelectric performance in the hexagonal bilayer structure consisting of light boron and phosphorus elements, Z. Z. Zhou, H. J. Liu, D. D. Fan, G. H. Cao, C. Y. Sheng, Physical Review B 99, 085410 (2019).
  3. Rhombohedral Sb2Se3 as an intrinsic topological insulator due to strong van der Waals inter-layer coupling, Guohua Cao, Huijun Liu, Jinghua Liang, Long Cheng, Dengdong Fan, Zhenyu Zhang, Physical Review B 97, 075147 (2018). 

  4. Thermoelectric properties of γ-graphyne from first-principles calculations, P.H. Jiang, H.J. Liu, L. Cheng, D.D. Fan, J. Zhang, J. Wei, J.H. Liang, J. Shi, Carbon 113, 108 (2017).

  5. Maximizing the thermoelectric performance of topological insulator Bi2Te3 films in the few-quintuple layer regime, Jinghua Liang, Long Cheng, Jie Zhang, Huijun Liu, Zhenyu Zhang, Nanoscale 8, 8855 (2016).

  6. Graphdiyne: A two-dimensional thermoelectric material with high figure of merit, L. Sun, P.H. Jiang, H.J. Liu, D.D. Fan, J.H. Liang, J. Wei, L. Cheng, J. Zhang, J. Shi, Carbon 90, 255 (2015).

  7. Effects of van der Waals interactions and quasiparticle corrections on the electronic and transport properties of Bi2Te3, L. Cheng, H.J. Liu, J. Zhang, J. Wei, J.H. Liang, J. Shi, X.F. Tang, Physical Review B 90, 085118 (2014).

  8. Thermoelectric properties of small diameter carbon nanowires, X.J. Tan, H.J. Liu, J. Wei, J. Shi, X.F. Tang, C. Uher, Carbon 53, 286 (2013).

  9. Multiscale calculations of thermoelectric properties of n-type Mg2Si1-xSnx solid solutions, X.J. Tan, W. Liu, H.J. Liu, J. Shi, X.F. Tang, C. Uher, Physical Review B 85, 205212 (2012).

  10. Convergence of conduction bands as a means of enhancing thermoelectric performance of n-type Mg2Si1-xSnx solid solutions, W. Liu, X.J. Tan, K. Yin, H.J. Liu, X.F. Tang, J. Shi, Q.J. Zhang, C. Uher, Physical Review Letters 108, 166601 (2012).

  11. Enhanced thermoelectric performance of (Sb0.75Bi0.25)2Te3 compound from first-principles calculations, H.Y. Lv, H.J. Liu, L. Pan, Y.W. Wen, X.J. Tan, J. Shi, X.F. Tang, Applied Physics Letters 96, 142101 (2010).

  12. Isomorphous substitution of AlPO4-5: a density functional study, H.J. Liu, Y.W. Wen, L. Miao, J. Shi, Applied Physics Letters 92, 143115 (2008).

  13. Adsorption pathways of singlet O2 on 4 Å carbon nanotubes, H.J. Liu, C.T. Chan, Physical Review B 73, 113405 (2006).

  14. Density functional study of oxygen adsorption on 4-Å carbon nanotubes, H.J. Liu, C.T. Chan, Z.Y. Liu and J. Shi, Physical Review B 72, 075437 (2005).

  15. Carbon nanotube-zeolite complex: a Li-intercalated compound with high storage capacity, H.J. Liu, Z.M. Li, Q. Liang, Z.K. Tang, C.T. Chan, Applied Physics Letters 84, 2649 (2004).

  16. Properties of 4 Å carbon nanotubes from first-principles calculations, H.J. Liu, C.T. Chan, Physical Review B 66, 115416 (2002).