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

USA

Tel: (918) 631-3022

Fax: (918) 631-2995

Email: sanwu-wang@utulsa.edu

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Graduate Assistantships available. Click here for details.

RESEARCH INTERESTS

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

RESEARCH FUNDING

Funded by the US Department of Energy (DOE), the US National Science Foundation (NSF), 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 $3.2M.

ASSOCIATES AND RESEARCH STUDENTS

Hongli Dang (Senior Research Associate, current).
Yingdi Liu (Ph.D. candidate, current).
Sha Xue (Ph.D. candidate, current).
Wenhua Xue (Ph.D. candidate, current).
Yijie Chen (undergraduate student, current).
Tara Drwenski (2011-2012).
Cody Sewell (2011).
Darwin Shields (2011-2012).
Ryan Anderson (2010).
Tim Bostelmann (2007).
Ramkumar Gudipati (2006-2008).
Michael Halfmoon (2009-2010).
Ying Li (2008-2011).
Xin Liu (2009-2011).
Yang Liu (2009-2010).
Yingdi Liu (2008-2010).
Heather Peterson (2008-2009).
Aditi Rao (2006-2008).
Christine Rittenhouse (2009-2011).
Forest O. Roberts (2007-2008 and 2010).
Yake Wang (2010-2011).
Nathan Willy (2010).
Shuxia Yin (2011).
Shumiao Yu (2010).

SELECTED AWARDS

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.

TEACHING

Phys 2063: General Physics II.
Phys 3053: Mathematical Methods in the Physical Sciences.
Phys 4003: Classical Mechanics.
Phys 4033: Quantum Mechanics I.
Phys 4043: Quantum Mechanics II.
Phys 5043: Advanced Quantum Mechanics.
Phys 6043: Quantum Mechanics II.
Phys 7043: Advanced Quantum Mechanics.

PUBLICATIONS (Since 1997)

46.	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), (under review).
45.	S. Wang, 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, (under review).
44.	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, Math. Meth. Appl. Sci. (in press).
43.	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, J. Chem. Phys. 138, 014708 (2013).
42.	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, Phys. Chem. Chem. Phys. 14,* 11160 (2012).
41.	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), J. Phys.: Condens. Matter 23, 225501 (2011).
40.	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), J. Electroanal. Chem. 662, 130 (2011).
39.	Y. Liu, M.R. Halfmoon, C.A. Rittenhouse, and S. Wang, Passivation effects of fluorine and hydrogen at the SiC-SiO₂interface, Appl. Phys. Lett. 97, 242111 (2010).
38.	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, Mater. Sci. Forum 600-603, 803 (2009).
37.	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-SiO₂interface, J. Comput. Theor. Nanosci. 6, 1305 (2009).
36.	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, J. Appl. Phys. 103, 124513 (2008).
35.	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/Si_xN_y superlattices, Appl. Phys. Lett. 91, 081916 (2007).
34.	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, Appl. Phys. Lett. 91, 153503 (2007) (selected also in the October 22, 2007 issue of Virtual Journal of Nanoscale Science & Technology).
33.	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-SiO₂interface and the effects of nitrogen and hydrogen, Phys. Rev. Lett. 98, 026101 (2007). (Editor’s suggestion as a particular paper for readers in order to promote reading across fields).
32.	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, Phys. Rev. B 75, 165403 (2007).
31.	A. Borisevich, S. Wang, S.N. Rashkeev, M.Glazoff, S.J. Pennycook, and S.T. Pantelides, Dual nanoparticle/substrate control of catalytic dehydrogenation, Adv. Mater. 19, 2129 (2007).
30.	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), Phys. Rev. B 75, 085313 (2007) (selected also in the February 26, 2007 issue of Virtual Journal of Nanoscale Science & Technology).
29.	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).
28.	L. Tsetseris, S. Wang, and S.T. Pantelides, Thermal donor formation processes in silicon and the catalytic role of hydrogen, Appl. Phys. Lett. 88, 051916 (2006).
27.	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).
26.	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, Mater. Sci. Forum 527-529, 935 (2006).
25.	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, Phys. Rev. Lett. 94, 106101 (2005).
24.	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).
23.	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).
22.	S. Wang, S.J. Mitchell, and P.A. Rikvold, Ab initio Monte Carlo simulations for nanoscopic lithium systems at different temperatures, Comput. Mat. Sci. 29, 145 (2004).
21.	S. Wang, Yanzhao Cao, and P.A. Rikvold, First-principles calculations for the adsorption of water molecules on the Cu(100) surface, Phys. Rev. B 70, 205410 (2004). Erratum: Phys. Rev. B 73, 089901(E) (2006).
20.	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).
19.	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, Phys. Rev. B 65, 155406 (2002).
18.	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 Discuss., 121, 53 (2002).
17.	S. Wang, M.W. Radny, and P.V. Smith, First-principles electronic structure studies for the cluster modeled Si(111) chemisorption system, J. Chem. Phys. 114, 436 (2001).
16.	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).
15.	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, Phys. Rev. Lett. 86, 5946 (2001).
14.	S. Wang, Generalization of the Thomas-Reiche-Kuhn and the Bethe sum rules, Phys. Rev. A 60, 262 (1999).
13.	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, Phys. Rev. B 59, 1594 (1999).
12.	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, Comput. Mat. Sci. 10, 99 (1998).
11.	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, Surf. Sci. 396, 40 (1998).
10.	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, Surf. Sci. 394, 235 (1997).
9.	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, J. Phys.: Condens. Matter 9, 4535 (1997).
8.	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, Phys. Rev. B 56, 3575 (1997).