Materials Simulation and Condensed Matter Theory

                               University of Tulsa


Sanwu Wang, Ph.D. 
Associate Professor
Department of Physics & Engineering Physics
University of Tulsa
Tulsa, OK 74104
Tel: (918) 631-3022
Fax: (918) 631-2995

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RA/TA available. Click here for details.




  • Materials Science
  • Nanoscience and Nanotechnology
  • Condensed Matter Theory
  • First-Principles Quantum-Mechanical Computations
  • Atomic-Scale Dynamics Simulations


  • Funded by the US Department of Energy (DOE), the US National Science Foundation (NSF), the National Aeronautics and Space Administration (NASA), the Petroleum Research Fund (PRF), Oak Ridge Associated Universities (ORAU), and The University of Tulsa (TU).
  • External research funds as PI and co-PI totaling over $7.2M.



      Present Group Members

  • Yaping Li (2014-, Senior Research Associate).
  • Yingdi Liu (2012-, Ph.D. candidate).
  • Jesse Phillips (2014-, Ph.D. student).
  • Sha Xue (2013-, Ph.D. candidate).
  • Wenhua Xue (2011-, Ph.D. candidate).


       Former Group Members

  • Ibrahim Abou Hamad (2014, Senior Research Associate).
  • Hongli Dang (2008-2010, Research Associate; 2012-2014, Senior Research Associate).
  • Shuxia Yin (2011, Senior Research Associate).
  • Ramkumar Gudipati (2006-2008, MS).
  • Ying Li (2008-2011, MS).
  • Xin Liu (2009-2011, MS).
  • Yingdi Liu (2008-2010, MS).
  • Aditi Rao (2006-2008, MS).
  • Yake Wang (2010-2011, graduate student).
  • Yijie Chen (2013-2014, undergraduate).
  • Tara Drwenski (2011-2012, undergraduate).
  • Cody Sewell (2011, undergraduate).
  • Darwin Shields (2011-2012, undergraduate).
  • Ryan Anderson (2010, undergraduate).
  • Tim Bostelmann (2007, undergraduate). 
  • Michael Halfmoon (2009-2010, undergraduate). 
  • Yang Liu (2009-2010, undergraduate).
  • Heather Peterson (2008-2009, undergraduate).
  • Christine Rittenhouse (2009-2011, undergraduate).
  • Forest O. Roberts (2007-2008 and 2010, undergraduate).
  • Nathan Willy (2010, undergraduate).
  • Shumiao Yu (2010, undergraduate).


  • Zelimir Schmidt Award for Outstanding Research, awarded by College of Engineering and Natural Sciences, The University of Tulsa. 2012.
  • Ralph E. Powe Junior Faculty Enhancement Award, awarded by Oak Ridge Associated Universities (ORAU). 2008.
  • Overseas Postgraduate Research Scholarship, awarded by Department of Education, Training and Youth Affairs, The Australian Commonwealth Government. 1995-1998. 




S. Wang, Y.D. Liu, M.R. Halfmoon, H.L. Dang, C.A. Rittenhouse, X. Liu, D. Shields, and W.H. Xue, Modeling and simulations of interface properties with first-principles electronic structure computations, Mathematical Methods in the Applied Science (in press).


S.-Y. Liu, S. Liu, D. Li, S. Wang, J. Guo, and Y.G. Shen, Ab initio atomistic thermodynamics study on the oxidation mechanism of binary and ternary alloy surfaces, Journal of Chemical Physics 142, 064705 (2015).


J. Guo, Z.J. Liu, S. Wang, and Y.G. Shen, Enhancement of thermal stability by microstructural refinement in nanocomposite materials, Scripta Materialia 87, 33 (2014).


S.-Y. Liu, S. Liu, D.-J. Li, Y. Shen, H. Dang, Y. Liu, W. Xue, and S. Wang, Structure, phase transition, and electronic properties of K1-xNaxNbO3 solid solutions from first-principles theory, Journal of the American Ceramic Society 97, 4019 (2014).


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


S. Wang, H.L. Dang, W.H. Xue, D. Shields, X. Liu, F.C. Jentoft, and D.E. Resasco, Ab initio molecular dynamics simulations of furfural at the liquid-solid interface, International Journal of Mathematical, Computational, Physical, Nuclear Science and Engineering  7, 102 (2013).


S.-Y. Liu, S. Liu, D.-J. Li, H. Dang, Y. Liu, S. Xue, W. Xue, and 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, and 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, and 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).


S.-Y. Liu, S. Liu, D. Li, T.M. Drwenski, W. Xue, H. Dang, and S. Wang, Oxidation mechanism of the intermetallic compound Ti3Al from ab initio thermodynamics, Physical Chemistry Chemical Physics 14, 11160 (2012).


N. Qin, S.-Y. Liu, Z. Li, H. Zhao, and 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, and S. Wang, Parameter estimation by density functional theory 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, and S. Wang, Passivation effects of fluorine and hydrogen at the SiC-SiO2 interface, Applied Physics Letters 97, 242111 (2010).


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


H.L. Dang, R. Gudipati, Y. Liu, Y. Li, Y.D. Liu, H.L. Peterson, M.F. Chisholm, T. Biggerstaff, G. Duscher, and 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. Williams, and 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, and S.T. Pantelides, Bonding at the SiC-SiO2  interface and the effects of nitrogen and hydrogen, Physical Review Letters 98, 026101 (2007).  (Editor’s suggestion).


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


S. Wang, R. Gudipati, A.S. Rao, T.J. Bostelmann, and 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, and 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).


J. Rozen, S. Dhar, S.T. Pantelides, L.C. Feldman, S. Wang, J.R. Williams, and 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) (selected also in the October 22, 2007 issue of Virtual Journal of Nanoscale Science & Technology).


Z.H. Qin, D.X. Shi, H.F. Ma, H.-J. Gao, A.S. Rao, S. Wang, and S.T. Pantelides, STM observation and first-principles determination of Ge nanoscale structures on Si(111), Physical Review B 75, 085313 (2007) (selected also in the February 26, 2007 issue of Virtual Journal of Nanoscale Science & Technology).


D.M. Fleetwood, M.P. Rodgers, L. Tsetseris, X.J. Zhou, I. Batyrev, S. Wang, R.D. Schrimpf, and S.T. Pantelides, Effects of device aging on microelectronics: radiation response and reliability, Microelectron. Reliab. 47, 1075 (2007).


L. Tsetseris, S. Wang, and 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, and L.C. Feldman, Total dose radiation response of nitrided and non-nitrided SiO2/4H-SiC MOS capacitors, IEEE Trans. Nucl. Sci. 53, 3687 (2006).


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, and L.M. Porter, Si/SiO2 and SiC/SiO2 Interfaces for MOSFETs – Challenges and Advances, Materials Science Forum 527-529, 935 (2006).


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


M.P. Rodgers, D.M. Fleetwood, R.D. Schrimpf, I.G. Batyrev, S. Wang, and S.T. Pantelides, The effects of aging on MOS irradiation and annealing response, IEEE Trans. Nucl. Sci.  52, 2642 (2005).


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


S. Wang, S.J. Mitchell, and P.A. Rikvold, Ab initio Monte Carlo simulations for nanoscopic lithium systems at different temperatures, Computational Materials Science 29, 145 (2004).


S. Wang, Yanzhao Cao, and 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.J. Mitchell, S. Wang, P.A. Rikvold, and 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, 2002).


S. Wang and P.A. Rikvold, Ab initio calculations for bromine adlayers on the Ag(100) and Au(100) surfaces: the c(2x 2) structure, Physical Review B 65, 155406 (2002).


S.J. Mitchell, S. Wang, and P.A. Rikvold, Halide adsorption on single-crystal silver substrates: dynamical simulations and ab initio density functional theory, Faraday Discussions 121, 53 (2002).


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


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, and T. Isaaxs-Smith, Bonding, defects, and defect dynamics in the SiC-SiO2 system, in “Silicon Carbide – Materials, Processing and Devices”, (Mat. Res. Soc. Symp. Proc. Vol. 640), edited by A.K. Agarwal, J.A. Cooper, Jr., E. Janzen, M. Skowronski (Materials Research Society, Warrendale, Pennsylvania, 2001).


S. Wang, M. Di Ventra, S.-G. Kim, and S.T. Pantelides, Atomic-scale dynamics of the formation and dissolution of carbon clusters in SiO2, Physical Review Letters 86, 5946 (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, and P.V. Smith, Mechanisms for stability of Al and B adatoms on the Si(111)-sqrt{3}x sqrt{3}R30° surface, Physical Review B 59, 1594 (1999).


S. Wang, M.W. Radny, and P.V. Smith, Hydrogen chemisorption on the Si(111)-sqrt{3}x sqrt{3}R30°-Al, -Ga, -B surfaces: an ab initio HF/DFT molecular orbital modelling using atomic clusters, Computational Materials Science 10, 99 (1998).


S. Wang, M.W. Radny, and P.V. Smith, Ab initio HF/DFT studies of the chemisorption of hydrogen on the cluster simulated Si(111)-sqrt{3}x sqrt{3}R30°-Al, and -Ga surfaces, Surface Science 396, 40 (1998).


S. Wang, M.W. Radny, and P.V. Smith, Ab initio cluster calculations of the chemisorption of hydrogen on the Si(111)-sqrt{3}x sqrt{3}R30°-B surface, Surface Science 394, 235 (1997).


S. Wang, M.W. Radny, and P.V. Smith, Boron, hydrogen and silicon adatoms on the Si(111) surface: an ab initio Hartree-Fock/density functional cluster study, Journal of Physics: Condensed Matter 9, 4535 (1997).


S. Wang, M.W. Radny, and P.V. Smith, Segregation of boron on the cluster modeled Si(111)-sqrt{3}x sqrt{3}R30°-B hydrogenated surface, Physical Review B 56, 3575 (1997).