Wu's Condensed Matter Theory Group

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Citation Statistics as of December, 2017

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Publications (Refereed Journals)

  1. Xinquan Wang and Zhigang Wu, Tuning electronic structures of silicon nanowires by twisting and bending, in preparation.

  2. Liang Chu, Wei Liu, Rui Zhang, Jian Yang, Ruiyuan Hu, Zhigang Wu, Yihua Gao d, Xing’ao Li, Wei Huang, A Simple and Green Strategy to Synthesize Hierarchically Porous Anatase TiO2 Nanomaterials for Efficient Mesoscopic Solar Cells, Nano Energy, under review.

  3. Zhaohui Huang, Ranxin Wang and Zhigang Wu, Accurate MP2 study of H2O and CO2 mixed clusters: dimers, trimers and tetramers, J. Phys. Chem. A, under review.

  4. Roxanne Tutchton and Zhigang Wu, Phonon renormalization of band gaps of carbon allotropes and boron nitride polymorphs, Phys. Rev. B, under review.

  5. Marc Dvorak and Zhigang Wu, Giant band gap quantum spin Hall insulator with weak spin-orbit coupling, Phys. Chem. Chem. Phys., under review.

  6. Huafeng Dong, Zhigang Wu, Fugen Wu and Jingbo Li, Ferroelectricity and elasticity of in rhombohedral BiFeO3 under uniaxial stress, Physica Statas Solidi - Rapid Research Letters (2018), 1700431. (journal link)

  7. Roxanne Tutchton and Zhigang Wu, Formation of spherical ice-shells inside fullerene cages, Phys. Chem. Chem. Phys. 19, 30726 (2017). (journal link)

  8. Zhaohui Huang, Huashan Li, Mark T. Lusk and Zhigang Wu, Intermediate bands in type-II silicon clathrate with Cu/Ag guest atoms, Phys. Rev. B 95, 195208 (2017). (journal link) (local copy)

  9. Roxanne Tutchton, Xiaojia Chen and Zhigang Wu, Is sodium a superconductor under high pressure? J. Chem. Phys. 146, 014705 (2017). (journal link) (local copy)

  10. Xinquan Wang and Zhigang Wu, Intrinsic magnetism and spontaneous bandgap opening in bilayer silicene and germanene, Phys. Chem. Chem. Phys. 19, 2148 (2017). (journal link) (local copy)

  11. Xinquan Wang, Marc Dvorak, and Zhigang Wu, Hybrid functionals with fixed mixing parameters perform no better than PBE in predicting band gaps of nanoscale materials, Phys. Rev. B 94, 195429 (2016). (journal link) (local copy)

  12. Marc Dvorak and Zhigang Wu, Giant excitonic effect and tunable optical spectrum in graphene by defects patterning, Phys. Rev. B 92, 035422 (2015). (journal link) (local copy)

  13. Christopher Marchbanks and Zhigang Wu, Reduction of heat capacity and group velocity in silicon nanowires, J. Appl. Phys. 117, 084305 (2015). (journal link) (local copy)

  14. Marc Dvorak and Zhigang Wu, Dirac point movement and topological phase transition in defected graphene, Nanoscale 7, 3645 (2015). (journal link) (local copy)

  15. Xinquan Wang and Zhigang Wu, Comment on "d+id’ Chiral Superconductivity in Bilayer Silicene", Phys. Rev. Lett. 114, 099701 (2015). (journal link) (local copy)

  16. Huashan Li, Zhibin Lin, Mark T. Lusk, and Zhigang Wu, Charge separation at nanoscale interfaces: Energy-level alignment including two-quasiparticle interactions, J. Chem. Phys. 141, 154701 (2014). (journal link) (local copy)

  17. Marc Dvorak and Zhigang Wu, Geomatrically induced transitions between semimetal and semiconductor in graphene, Phys. Rev. B 90, 115415 (2014). (journal link) (local copy)

  18. Huashan Li, Tianlei Zhou, Zhigang Wu, Alan Sellinger and Mark T. Lusk, Tailoring the optical gap of silicon quantum dots without changing their size, Phys. Chem. Chem. Phys. 16, 19275-19281 (2014). (journal link) (local copy)

  19. Marc Dvorak, Xiao-Jia Chen and Zhigang Wu, Quasiparticle energies and excitonic effects in dense solid hydrogen near metallization, Phys. Rev. B 90, 035103 (2014). (journal link) (local copy)

  20. Huashan Li, Zhigang Wu, Tianlei Zhou, Alan Sellinger, and Mark T. Lusk, Double superexchange in quantum dot mesomaterials, Energy Environ. Sci. 7, 1023-1028 (2014). (journal link) (local copy)

  21. Huashan Li, Zhigang Wu, and Mark T. Lusk, Dangling bond defects are the critical roadblock to efficient photoconversion in hybrid quantum dot solar cells, J. Phys. Chem. C 118, 46-53 (2014). (journal link) (local copy)

  22. Yu-Jie Wu, Xiao-Kun Chen, Jing Zhang, Jing Liu, Wan-Sheng Xiao, Zhigang Wu, and Xiao-Jia Chen, Pressure effect on structural and vibrational properties of Sm-substituted BiFeO3, J. Appl. Phys. 114, 154110 (2013). (journal link) (local copy)

  23. Paul Larson, Marc Dvorak, and Zhigang Wu, Role of the plasmon-pole model in the GW approximation, Phys. Rev. B 88, 125205 (2013). (journal link) (local copy)

  24. Yu-Jie Wu, Xiao-Kun Chen, Jing Zhang, Jing Liu, Zhigang Wu, and Xiao-Jia Chen, Pressure effect on structural and vibrational properties of Y-substituted BiFeO3, J. Phys.: Condens. Matter 25, 365401 (2013). (journal link) (manuscript)

  25. Marc Dvorak, William Oswald, and Zhigang Wu, Bandgap opening by patterning graphene, Sci. Rep. 3, 2289 (2013). (journal link) (local copy)

  26. Huafeng Dong, Zhigang Wu, Shanying Wang, Wenhui Duan, and Jingbo Li, Improving the optical absorption of BiFeO3 for photovoltaic applications via uniaxial compression or biaxial tension, Appl. Phys. Lett. 120, 072905 (2013). (journal link) (local copy)

  27. Marc Dvorak, Suhuai Wei, and Zhigang Wu, Origin of the variation of exciton binding energy in semiconductors, Phys. Rev. Lett. 110, 016402 (2013). Selected as cover. (journal link) (local copy)

  28. Huashan Li, Mark Lusk, Reuben T. Collins, and Zhigang Wu, Optimal size regime for oxidation resistant silicon quantum dots, ACS Nano 6, 9690-9699 (2012). (journal link) (local copy)

  29. William Oswald and Zhigang Wu, Band gaps in graphene nanomeshes, Phys. Rev. B 85, 115431 (2012). (journal link) (local copy)

  30. Y. Duan, C. Chen, G. Tang, T. Lu, and Zhigang Wu, First-principles investigations of ferroelectricity and piezoelectricity in BaTiO3/PbTiO3 superlattices, Phys. Rev. B 85, 054108 (2012). (journal link) (local copy)

  31. Huashan Li, Zhibin Lin, Zhigang Wu, and Mark Lusk, First principles analysis of the initial oxidation of Si(001) and Si(111) surfaces terminated with H and CH3, J. Chem. Phys. 136, 064507 (2012). (journal link) (local copy)

  32. K. P. Driver, R. E. Cohen, Zhigang Wu, B. Militzer, P. Lopez Rios, M. Towler, R. Needs, and J. W. Wilkins, High-temperature high-pressure properties of silica from quantum Monte Carlo, Proc. Natl. Acad. Sci. USA 107, 9519-9524 (2010). (jounal link) (local copy)

  33. Y. Kanai, Zhigang Wu, and J. C. Grossman, Charge separation in nanoscale photovoltaic materials: recent insights from first-Principles electronic structure theory, Feature Article, J. Mater. Chem. 20, 1053-1061 (2010). (journal link) (local copy)

  34. Zhigang Wu, M. D. Allendorf, and J. C. Grossman, Quantum Monte Carlo simulation of MgH2 cluster thermodynamics, J. Am. Chem. Soc. 131 (39), 13918-13919 (2009). (journal link) (local copy)

  35. Zhigang Wu, J. B. Neaton, and J. C. Grossman, Charge separation via strain in silicon nanowires, Nano. Lett. 9 (6), 2418-2422 (2009). (journal link) (local copy) (Nature Nanotechnology Highlight)

  36. Zhigang Wu, Y. Kanai, and J. C. Grossman, Quantum Monte Carlo calculations of the energy-level alignment at hybrid Interfaces: The role of many-body effects, Phys. Rev. B (Rapid Communication) 79, 201309(R) (2009). (journal link) (local copy)

  37. Zhigang Wu and J. C. Grossman, Predictions of ultra-high aspect ratio nanowires from self-assembly, Nano. Lett. 8 (9), 2697-2705 (2008). (journal link) (local copy)

  38. Zhigang Wu, J. C. Grossman, and J. B. Neaton, Quantum confinement and electronic structures of tapered silicon nanowires, Phys. Rev. Lett. 100, 246804 (2008). (journal link) (local copy)

  39. M. Ahart, M. Somayazulu, P. Dera, H.-K. Mao, R. E. Cohen, R. J. Hemley, R. Yang, and Zhigang Wu, origin of morphotropic phase boundaries in ferroelectrics, Nature 451, 545-549 (2008). (journal link) (local copy) (making the paper, PDF)

  40. Zhigang Wu and R. E. cohen, Reply to "Comment on `More accurate generalized gradient approximation for solids'", Phys. Rev. B 78, 197102 (2008). (journal link) (local copy)

  41. Xiao-Jia Chen, Bing Liang, Clemens Ulrich, Cheng-Tian Lin, Viktor V. Struzhkin, Zhigang Wu, Russell J. Hemley, Ho-kwang Mao, and Hai-Qing Lin, Oxygen isotope effect in Bi2Sr2Can-1CunO2n+4+δ (n=1,2,3) single crystals, Phys. Rev. B (rapid communications) 76, 140502(R) (2007). (journal link) (local copy)

  42. Dandan Mao, E. J. Walter, H. Krakauer, and Zhigang Wu, First-principles calculations of electric field gradients in PZT, Phys. Rev. B 76, 134504 (2007). (journal link) (local copy)

  43. Xiao-Jia Chen, B. Liang, Zhigang Wu, C. Ulrich, C. T. Lin, V. V. Struzhkin, R. J. Hemley, H.-K. Mao, and H. Q. Lin, Phonon-mediated superconducting transitions in layered cuprate superconductors, Phys. Rev. B 75, 134504 (2007). (journal link) (local copy)

  44. Xiao-Jia Chen, V. V. Struzhkin, Zhigang Wu, R. J. Hemley, H.-K. Mao, and H. Q. Lin, Unified picture of the oxygen isotope effect in cuprate superconductors, Proc. Natl. Acad. Sci. USA 104, 3732-3735 (2007). (journal link) (local copy)

  45. A. Asthagiri, Zhigang Wu, N. Chouhury, and R. E. Cohen, Advances in first-principles studies of transducer materials, Ferroelectrics 333, 69-78 (2006). (journal link) (local copy)

  46. Zhigang Wu and R. E. Cohen, More accurate generalized gradient approximation for solids, Phys. Rev. B 73, 235116 (2006). (journal link) (local copy). A thorough study of the Wu-Cohen GGA functional: Phys. Rev. B 75, 115131 (2008). (journal link) (local copy).

  47. Xiao-Jia Chen, V. V. Struzhkin, Zhigang Wu, R. E. Cohen, H.-K. Mao, R. J. Hemley, and A. N. Christensen, Electronic stiffness under pressure in a niobium nitride single crystal, Phys. Rev. B 72, 094514 (2005). (journal link) (local copy)

  48. Zhigang Wu and R. E. Cohen, Pressure-induced anomalous phase transitions and colossal enhancement of piezoelectricity in PbTiO3, Phys. Rev. Lett. 95, 037601 (2005). (journal link) (local copy) (a brief review in Chinese)

  49. Zhigang Wu, Xiao-Jia Chen, V. V. Struzhkin, and R. E. Cohen, Trends of elasticity and electronic structures of transition-metal nitrides and carbides in B1 structure from first principles, Phys. Rev. B 71, 214103 (2005). (journal link) (local copy)

  50. Zhigang Wu, G. Saghi-Szabo, H. Krakauer, and R. E. Cohen, Erratum: First-principles study of piezoelectricity in PbTiO3 [Phys. Rev. Lett. 80, 004321 (1998)], Phys. Rev. Lett. 94, 069901 (2005). (journal link) (local copy)

  51. Narayani Choudhury, Zhigang Wu, E. J. Walter and R. E. Cohen, Ab initio linear response and frozen phonon studies of the relaxor PMN, Phys. Rev. B 71, 125134 (2005). (journal link) (local copy)

  52. Xiao-Jia Chen, V. Struzhkin, Zhigang Wu, M. Somayazulu, J. Qian, S. Kung, A. N. Christensen, Y. Zhao, R. E. Cohen, H.-K. Mao, and R. J. Hemley, Hard superconducting nitrides, Proc. Natl. Acad. Sci. USA 102, 3198-3201 (2005). (journal link) (local copy)

  53. Zhigang Wu, R. E. Cohen, and D. J. Singh, Comparing the weighted density approximation with the LDA and GGA for ground state properties of ferroelectric perovskites , Phys. Rev. B. 70, 104112 (2004). (journal link) (local copy)

  54. Zhigang Wu, D. J. Singh and R. E. Cohen, Electronic structure of calcium hexaboride within the weighted density approximation, Phys. Rev. B 69, 193105 (2004). (journal link) (local copy)

  55. Zhigang Wu, R. E. Cohen, D. J. Singh, R. Gupta and M. Gupta, Weighted density approximation description of insulating YH3 and LaH3, Phys. Rev. B 69, 085104 (2004). (journal link) (local copy)

  56. M. Sepliarsky, Zhigang Wu, A. Asthagiri, R. E. Cohen, Atomistic model potential for PbTiO3 and PMN by fitting first-principles results, Ferroelectrics 301, 55-59 (2004). (journal link) (local copy)

  57. Zhigang Wu and H. Krakauer, First-principles calculations of piezoelectricity and polarization rotation in PZT, Phys. Rev. B 68, 014112 (2003). (journal link) (local copy)

  58. Zhigang Wu and H. Krakauer, Charge transfer electrostatic model of compositional order in perovskite alloys, Phys. Rev. B 63, 184113 (2001). (journal link) (local copy)