Penghao Xiao
Postdoctoral Fellow

BS, Beihang University (2007);
PhD, The University of Texas at Austin (2014)

Office: WEL 3.162



17. L. Zhang, P. Xiao, L. Shi, G. Henkelman, J. B. Goodenough and J. Zhou, Suppressing the bipolar contribution to the thermoelectric properties of Mg2Si0.4Sn0.6 by Ge substitution, J. Appl. Phys. (in press, 2015).

16. J. Song, L. Wang, Y. Lu, J. Liu, B. Guo, P. Xiao, J.-J. Lee, X.-Q. Yang, G. Henkelman, and J. B. Goodenough, Removal of interstitial H2O in hexacyanometallates for a superior cathode of a sodium-ion battery, J. Am. Chem. Soc. 137, 2658-2664 (2015). DOI

15. S. T. Chill, J. Stevenson, V. Ruhle, C. Shang, P. Xiao, J. Farrell, D. Wales, and G. Henkelman, Benchmarks for characterization of minima, transition states and pathways in atomic systems, J. Chem. Theory Comput. 10, 5476-5482 (2014). DOI

14. P. Xiao and Q. Wu and G. Henkelman, Basin constrained κ-dimer method for saddle point finding, J. Chem. Phys. 141, 164111 (2014). DOI

13. M.-W. Xu, P. Xiao, S. Stauffer, J. Song, G. Henkelman, and J. B. Goodenough, Theoretical and experimental study of vanadium-based fluorophosphates cathodes for rechargeable batteries, Chem. Mater. 26, 3089-3097 (2014). DOI

12. W. Gao, P. Xiao, G. Henkelman, K. M. Liechti, and R. Huang, Interfacial adhesion between graphene and silicon dioxide by density functional theory with van der Waals corrections, J. Phys. D: Appl. Phys. 47, 255301 (2014). DOI

11. P. Xiao, D. Sheppard, J. Rogal, and G. Henkelman, Solid-state dimer method for calculating solid-solid phase transitions, J. Chem. Phys. 140, 174104 (2014). DOI

10. Y. Zeng, P. Xiao, and G. Henkelman, Unification of algorithms for minimum mode optimization, J. Chem. Phys. 140, 044115 (2014). DOI

8. S. Murugesan, O. A. Quintero, B. P. Chou, P. Xiao, K.-S. Park, J. W. Hall, R. A. Jones, G. Henkelman, J. B. Goodenough, and K. J. Stevenson, Wide electrochemical window ionic salt for use in electropositive metal electrodeposition and solid state Li-ion batteries, J. Mater. Chem. A 2, 2194-2201 (2014). DOI

7. P. Xiao, J.-G. Cheng, J.-S. Zhou, J. B. Goodenough, and G. Henkelman, Mechanism of the CaIrO3 post-perovskite phase transition under pressure, Phys. Rev. B 88, 144102 (2013). DOI

6. N. Membreno, P. Xiao, K.-S. Park, J. B. Goodenough, G. Henkelman, and K. J. Stevenson, In situ Raman study of phase stability of α-Li3V2(PO4)3 upon thermal and laser heating, J. Phys. Chem. C 117, 11994-12002 (2013). DOI

5. P. Xiao, Z. Q. Deng, A. Manthiram, and G. Henkelman, Calculations of oxygen stability in lithium rich cathodes, J. Phys. Chem. C 116, 23201-23204 (2012). DOI

4. P. Xiao and G. Henkelman, Communication: From graphite to diamond: Reaction pathways of the phase transition, J. Chem. Phys. 137, 101101 (2012). DOI

3. K.-S. Park, P. Xiao, S.-Y. Kim, A. Dylla, Y.-M. Choi, G. Henkelman, K. J. Stevenson, and J. B. Goodenough, Enhanced charge-transfer kinetics by anion surface modification of LiFePO4, Chem. Mater. 24, 3212-3218 (2012). DOI

2. A. G. Dylla, P. Xiao, G. Henkelman, and K. J. Stevenson, Morphological dependence of lithium insertion in nanocrystalline TiO2(B) nanoparticles and nanosheets, J. Phys. Chem. Lett. 3, 2015-2019 (2012). DOI

1. D. Sheppard, P. Xiao, W. Chemelewski, D. D. Johnson, and G. Henkelman, A generalized solid-state nudged elastic band method, J. Chem. Phys. 136, 074103 (2012). DOI