Sanwu Wang - Faculty & Adjuncts

Sanwu Wang, PhD

Sanwu Wang, PhD
Department Graduate Programs Advisor
Professor of Physics and Engineering Physics
College of Engineering & Natural Sciences
Physics and Engineering Physics
918-631-3022 Keplinger Hall Room 1175


PhD – University of Newcastle

Research Interests

Condensed Matter Theory
Quantum Mechanics
Materials Theory
Nanoscience and Nanotechnology
Large-scale Calculations and Simulations
Electronic Materials
Catalytic Materials
Mechanical Materials

Teaching Interests

Any theoretical physics course


Journal Articles

  • Liu S.-Y., Liu S., Liu S., Li D.-J., Shah D., Leng R., and Wang S. Phase Transitions and Superconductivity of Iron-Based Superconductors from First-Principles. Vol. 384, Physics Letters A, 2020, p. 126345.
  • Zhao Z., Bababrik R., Xue W., Li Y., Nicholas B., Dieu-Thy N., Umi N., Crossley S., Wang S., Wang B., and Resasco D. Solvent-Mediated Charge Separation Drives Alternative Hydrogenation Path of Furanics in Liquid Water. Vol. 2, Nature Catalysis, 2019, pp. 431-6.
  • Xue S., Teeters D., Crunkleton D., and Wang S. Ab Initio Calculations for Crystalline PEO6:LiPF6 Polymer Electrolytes. Vol. 160, Computational Materials Science, 2019, pp. 173-9.
  • Liu Z., Hamad I., Li Y., Chen Y., Wang S., Jentoft R., and Jentoft F. Poisoning and Competitive Adsorption Effects During Phenol Hydrogenation on Platinum in Water-Alcohol Mixtures. Vol. 585, Applied Catalysis A: General, 2019, p. 117199.
  • Li Y., Liu Z., Liu Y., Crossley S., Jentoft F., and Wang S. Hydrogenation of O-Cresol at the Water/Pt(111) Interface. Vol. 123, The Journal of Physical Chemistry C, 2019, pp. 5378-84.
  • Liu S.-Y., Chen Q.-Y., Liu S., Li D.-J., Li Y., Liu Y., and Wang S. Electronic Structures and Transition Temperatures of High-Tc Cuprate Superconductors from First-Principles Calculations and Landau Theory. Vol. 764, Journal of Alloys and Compounds, 2018, pp. 869-80.
  • Li Y., Liu Z., Crossley S., Jentoft F., and Wang S. Effect of Hydrogen Coverage on Hydrogenation of O-Cresol on Pt(111). Vol. 443, Applied Surface Science, 2018, pp. 575-80.
  • S. Xue, Y. Liu, Y. Li, D. Teeters, D.W. Crunkleton, S. Wang, “Diffusion of lithium ions in amorphous and crystalline poly(ethylene oxide)3:LiCF3SO3 polymer electrolytes,” Electrochimica Acta 235, 122 (2017).

  • S.-Y. Liu, Y. Meng, S. Liu, D.-J. Li, Y. Li, Y. Liu, Y. Shen, S. Wang, “Phase stability and superconductivity properties of the BaPb1-xBixO3 and Ba1-xKxBiO3 perovskites,” Journal of the American Ceramic Society 100, 1221 (2017).

  • Liu S.-Y., Meng Y., Liu S., Li D.-J., Li Y., Liu Y., Shen Y., and Wang S. Compositional Phase Diagram and Microscopic Mechanism of Ba1−xCaxZryTi1−yO3 Relaxor Ferroelectrics. Vol. 19, Physical Chemistry Chemical Physics, 2017, pp. 22190-6.
  • Liu Y., Dang J., Li Y., Charoensuppanimit P., Mohammad S., Gasem K., and Wang S. Sequestration of Carbon Dioxide in Coal: Energetics and Bonding from First-Principles Calculations. Vol. 133, Computational Materials Science, 2017, pp. 145-51.
  • Liu Y., Liu Z., Xue W., Crossley S., Jentoft F., and Wang S. Hydrogenation of O-Cresol on Platinum Catalyst: Catalytic Experiments and First-Principles Calculations. Vol. 393, Applied Surface Science, 2017, pp. 212-20.
  • S.-Y. Liu, E. Zhang, S. Liu, D.-J. Li, Y. Li, Y. Liu, W. Xue, Y. Shen, S. Wang, “Composition- and pressure-induced relaxor ferroelectrics: First-principles calculations, multiphase model, and Landau-Devonshire theory,” Journal of the American Ceramic Society 99, 3336 (2016).

  • Sha Xue, Yingdi Liu, Hongli Dang, Yaping Li, Daniel W. Crunkleton, Dale Teeters, and Sanwu Wang, “Ab Initio Calculations of the Atomic and Electronic Structure of Crystalline PEO:LiCF3SO3 Electrolytes,” Computational Materials Science 112 (2016) 170-174.

  • Liu S.-Y., Liu S., Li D.-J., Wang S., Guo J., and Shen Y. Ab Initio Atomistic Thermodynamics Study on the Oxidation Mechanism of Binary and Ternary Alloy Surfaces. Vol. 142, The Journal of chemical physics, 2015, p. 064705.
  • J. Guo, Z.J. Liu, S. Wang, Y.G. Shen, “Enhancement of thermal stability by microstructural refinement in nanocomposite materials,” Scripta Materialia 87, 33 (2014).

  • H.L. Dang, Y.D. Liu, W.H. Xue, R. Anderson, C.R. Sewell, S. Xue, D.W. Crunkleton, Y.G. Shen, S. Wang, “Phase transformations of nano-sized cubic boron nitride to white graphene and white graphite,” Applied Physics Letters 104, 093104 (2014).

  • Wang S. Structure, Phase Transition, and Electronic Properties of K1-XNaxNbO3 Solid Solutions from First-Principles Theory. 2014.
  • S.-Y. Liu, S. Liu, D.-J. Li, H. Dang, Y. Liu, S. Xue, W. Xue, S. Wang, “Bonding, stability, and electronic properties of the BC3 honeycomb monolayer structure on NbB2(0001),” Physical Review B 88, 115434 (2013).

  • J. Guo, Z.J. Liu, S. Wang, Y.G. Shen, “Grain refining effect of energy competition and amorphous phase in nanocomposite materials,” Scripta Materialia 69, 662 (2013).

  • S.-Y. Liu, J.-X. Shang, F.-H. Wang, S. Liu, Y. Zhang, D. Li, D. Shields, W. Xue, Y. Liu, H. Dang, S. Wang, “Oxidation of the two-phase Nb/Nb5Si3 composite: The role of energetics, thermodynamics, segregation, and interfaces,” Journal of Chemical Physics 138, 014708 (2013).

  • N. Qin, S.-Y. Liu, Z. Li, H. Zhao, S. Wang, “First-principles studies for the stability of graphene-like boron layer on CrB2(0001) and MoB2(0001),” Journal of Physics: Condensed Matter 23, 225501 (2011).

  • T. Juwono, P.A. Rikvold, I.A. Hamad, S. Wang, “Parameter estimation for a lattice-gas model of Br and Cl electrosorption on Ag(100),” Journal of Electroanalytical Chemistry 662, 130 (2011).

  • Y. Liu, M.R. Halfmoon, C.A. Rittenhouse, S. Wang, “Passivation effects of fluorine and hydrogen at the SiC-SiO2 interface,” Applied Physics Letters 97, 242111 (2010).

  • H.L. Dang, R. Gudipati, Y. Liu, Y. Li, Y.D. Liu, H.L. Peterson, M.F. Chisholm, T. Biggerstaff, G. Duscher, S. Wang, “Carbon clusters as possible defects in the SiC-SiO2 interface,” Journal of Computational and Theoretical Nanoscience 6, 1305 (2009).

  • J. Rozen, S. Dhar, S.K. Dixit, V.V. Afanas’ev, F.O. Roberts, H.L. Dang, S. Wang, S.T. Pantelides, J.R. Willimas, L.C. Feldman, “Increase in oxide hole trap density associated with nitrogen incorporation at the SiO2/SiC interface,” Journal of Applied Physics 103, 124513 (2008).

  • S. Wang, S. Dhar, S.-R. Wang, A. Franceschetti, A.C. Ahyi, J.R. Williams, L.C. Feldman, S.T. Pantelides, “Bonding at the SiC-SiO2 interface and the effects of nitrogen and hydrogen,” Physical Review Letters 98, 026101 (2007).

  • A.Y. Borisevich, S. Wang, S.N. Rashkeev, M. Glazoff, S.J. Pennycook, S.T. Pantelides, “Dual nanoparticle/substrate control of catalytic dehydrogenation,” Advanced Materials 19, 2129 (2007).

  • D.M. Fleetwood, M.P. Rodgers, L. Tsetseris, X.J. Zhou, I. Batyrev, S. Wang, R.D. Schrimpf, S.T. Pantelides, “Effects of device aging on microelectronics: Radiation response and reliability,” Microelectronics Reliability 47, 1075 (2007).

  • S. Wang, R. Gudipati, A.S. Rao, T.J. Bostelmann, Y.G. Shen, “First-principles calculations for the elastic properties of nanostructured superhard TiN/SixNy superlattices,” Applied Physics Letters 91, 081916 (2007).

  • H.F. Ma, Z.H. Qin, M.C. Xu, D.X. Shi, H.-J. Gao, S. Wang, S.T. Pantelides, “Formation and evolution of a self-organized hierarchy of Ge nanostructures on Si(111)-(7X7): STM observations and first-principles calculations,” Physical Review B 75, 165403 (2007).

  • Z.H. Qin, D.X. Shi, H.F. Ma, H.-J. Gao, A.S. Rao, S. Wang, S.T. Pantelides, “STM observation and first-principles determination of Ge nanoscale structures on Si(111),” Physical Review B 75, 085313 (2007)

  • J. Rozen, S. Dhar, S.T. Pantelides, L.C. Feldman, S. Wang, J.R. Willimas, V.V. Afanas’ev, “Suppression of interface state generation upon electron injection in nitrided oxides grown on 4H-SiC,” Applied Physics Letters 91, 153503 (2007).

  • L. Tsetseris, S. Wang, S.T. Pantelides, “Thermal donor formation processes in silicon and the catalytic role of hydrogen,” Applied Physics Letters 88, 051916 (2006).

  • S.K. Dixit, S. Dhar, J. Rozen, S. Wang, R.D. Schrimpf, D.M. Fleetwood, S.T. Pantelides, J.R. Williams, L.C. Feldman, “Total dose radiation response of nitrided and non-nitrided SiO2/4H-SiC MOS capacitors,” IEEE Transactions on Nuclear Sciences 53, 3687 (2006).

  • Y.L. Wang, H.-J. Gao, H.M. Guo, S. Wang, S.T. Pantelides, “Bonding configurations and collective patterns of Ge atoms adsorbed on Si(111)-7X7,” Physical Review Letters 94, 106101 (2005).

  • M.P. Rodgers, D.M. Fleetwood, R.D. Schrimpf, I.G. Batyrev, S. Wang, S.T. Pantelides, “The effects of aging on MOS irradiation and annealing response,” IEEE Transactions on Nuclear Science 52, 2642 (2005).

  • S. Wang, A.Y. Borisevich, S.N. Rashkeev, M.V. Glazoff, K. Sohlberg, S.J. Pennycook, S.T. Pantelides, “Dopants adsorbed as single atoms prevent degradation of catalysts,” Nature Materials 3, 143 (2004). Erratum: Nature Materials 3, 274 (2004).

  • S. Wang, Y.Z. Cao, P.A. Rikvold, “First-principles calculations for the adsorption of water molecules on the Cu(100) surface,” Physical Review B 70, 205410 (2004). Erratum: Physical Review B 73, 089901(E) (2006).

  • S. Wang, M. Di Ventra, S.-G. Kim, S.T. Pantelides, “Atomic-scale dynamics of the formation and dissolution of carbon clusters in SiO2,” Physical Review Letters 86, 5946 (2001).

  • S. Wang, M.W. Radny, P.V. Smith, “First-principles electronic structure studies for the cluster modeled Si(111) chemisorption system,” Journal of Chemical Physics 114, 436 (2001).

  • S. Wang, “Generalization of the Thomas-Reiche-Kuhn and the Bethe sum rules,” Physical Review A 60, 262 (1999).

  • S. Wang, M.W. Radny, P.V. Smith, “Mechanisms for stability of Al and B adatoms on the Si(111)-rt3Xrt3R30-degrees surface,” Physical Review B 59, 1594 (1999).

  • S. Wang, M.W. Radny, P.V. Smith, “Segregation of boron on the cluster modeled Si(111)-rt3Xrt3R30-B hydrogenated surface,” Physical Review B 56, 3575 (1997).

Conference Proceedings

  • J. Rozen, S. Dhar, S. Wang, V.V. Afanas’ev, S.T. Pantelides, J.R. Willimas, L.C. Feldman, “Impact of nitridation on negative and positive charge buildup in SiC gate oxides,” Materials Science Forum 600-603, 803 (2009).

  • T.L. Biggerstaff, R.D. McClellan, A. Lelis, T. Zheleva, S. Haney, A. Agarwal, W. Windl, S. Wang, G. Duscher, “Characterization of the origin of band states in the SiC/SiO2 interface,” in Semiconductor Device Research Symposium, 2007 International (ISBN: 978-1-4244-1892-3) (2007).

  • S.T. Pantelides, S. Wang, A. Franceschetti, R. Buczko, M. Di Ventra, S.N. Rashkeev, L. Tsetseris, M.H. Evans, I.G. Batyrev, L.C. Feldman, S. Dhar, K. McDonald, R.A. Weller, R.D. Schrimpf, D.M. Fleetwood, X.J. Zhou, J.R. Williams, C.C. Tin, G.Y. Chung, T. Isaacs-Smith, S.R. Wang, S.J. Pennycook, G. Duscher, K. Van Benthem, L.M. Porter, “Si/SiO2 and SiC/SiO2 Interfaces for MOSFETs – Challenges and Advances,” Materials Science Forum 527-529, 935 (2006).

  • A.Y. Borisevich, A.R. Lupini, S.N. Rashkeev, S. Wang, G.M. Veith, N.J. Dudney, S.T. Pantelides, S.J. Pennycook, “Aberration-corrected STEM for understanding of the catalytic mechanisms and development of new catalysis,” Microscopy and Microanalysis 11, Supplement S02, 218 (2005).

  • A.Y. Borisevich, S. Wang, S.N. Rashkeev, S.T. Pantelides, K. Sohlberg, S.J. Pennycook, “Single-atom sensitivity for solving catalysis problems,” Microscopy and Microanalysis 10, S02, 460 (2004).

  • S.T. Pantelides, R. Buczko, M. Di Ventra, S. Wang, S.-G. Kim, S.J. Pennycook, G. Duscher, L.C. Feldman, K. McDonald, R.K. Chanana, R.A. Weller, J.R. Williams, G.Y. Chung, C.C. Tin, T. Isaaxs-Smith, “Bonding, defects, and defect dynamics in the SiC-SiO2 system,” Materials Research Society Symposium Proceedings Vol. 640, edited by A.K. Agarwal, J.A. Cooper, Jr., E. Janzen, M. Skowronski (Materials Research Society, Warrendale, Pennsylvania, 2001).

Book Chapters

  • S.J. Mitchell, S. Wang, P.A. Rikvold, G. Brown, “First-principles parameter estimation for dynamical Monte Carlo of a lattice-gas model,” in Computer Simulation Studies in Condensed Matter Physics XIV, edited by D.P. Landau, S.P. Lewis, and H.B. Schüttler (Springer, Berlin, 2001).

Courses Taught

  • Senior Thesis
  • Quantum Mechanics I
  • Research and Dissertation
  • General Physics II
  • Independent Study
  • Classical Mechanics
  • General Physics III
  • Quantum Mechanics II
  • Advanced Quantum Mechanics

Professional Affiliations

  • The American Physical Society
  • Overseas Chinese Physics Association
  • Sigma Xi, the Scientific Research Society

Awards & Honors

  • Ralph E. Powe Junior Faculty Enhancement Award
  • Zelimir Schmidt Award for Outstanding Research