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Physics & Astronomy

Materials Simulation Group

*undergraduate student co-author
  1. Gus L. W. Hart, "Out of the scalar sand box," Nature Materials 7 426-427 (June 2008). [pdf]
  2. Benjamin J. Wilson*, Gus L. W. Hart, and Allen C. Parcell, "Cardiac complexity and physical exercise," Medicine & Sports in Sports & Exercise (submitted Feb. 2008).
  3. Gus L. W. Hart and Rodney Forcade, "Algorithm for generating derivative structures," Phys. Rev. B 77 224115 (26 June 2008). [pdf]
  4. Gus L. W. Hart, "A new intermetallic prototype? Verifying predictions in CdPt and PdPt by exhaustive enumeration," Phys. Rev. B (to be submitted, Apr. 2008). [pdf].
  5. Gus L. W. Hart, "Where are Nature's missing structures?," Nature Materials 6 941-945 (Dec. 2007). [pdf]
  6. S. Bärthlein, Gus L. W. Hart, A. Zunger and S. Müller, "Reinterpreting the Cu–Pd phase diagram based on new ground-state predictions," J. Phys.: Condens. Matter 19, 032201 (24 January 2007). [pdf]
  7. Brian Kolb*, Stefan Mueller, David Botts* and Gus L. W. Hart "Ordering tendencies in the binary alloys of Rh, Pd, Ir, and Pt," Phys. Rev. B 74 144206 (30 Oct. 2006). [pdf].
  8. Kwiseon Kim, Peter A. Graf, Wesley B. Jones and Gus L. W. Hart, "Direct enumeration of alloy configurations for electronic structural properties," Appl. Phys. Lett. 87, 243111 (08 Dec. 2005). [pdf] (Copyright (2005) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the American Institute of Physics.)
  9. Volker Blum, Gus L. W. Hart, Michael Walorski*, and Alex Zunger, "Using genetic algorithms to develop model Hamiltonians: Applications to the generalized Ising model," Phys. Rev. B 72 165113 (26 Oct. 2005). [pdf]
  10. Brian Kolb* and Gus L. W. Hart, "Nonmetal ordering in TiC1-xNx: Ground-state structure and the effects of finite temperature" Phys. Rev. B Phys. Rev. B 72, 224207 (19 Dec. 2005). [pdf]
  11. G. L. W. Hart, Volker Blum, Michael J. Walorski*, and A. Zunger, "Evolutionary Approach for Determination of First-Principles Hamiltonians," Nature Materials 4, 391-394 (01 May 2005). [pdf]
  12. G. L. W. Hart, B. M. Klein, Shanadeen Begay*, "Electronic Origins of Non-stoichiometry and Vacancy Ordering in TiC and TiN," in Complex Inorganic Solids: Structural, Stability, and Magnetic Properties of Alloys, P. E. A. Turchi, A. Gonis, K. Rajan, and A. Meike (Eds.), Springer (Berlin 2005).
  13. Chris Varney* and G. L. W. Hart, "A Coherency Strain Model for Hexagonal-Close-Packed Alloys," TMS Letters 1, 35 (2004). [pdf]
  14. Laurian Escalanti* and G. L. W. Hart, "Boron alloying in GaN,"  Appl. Phys. Lett. 84 705 (Feb. 2 2004). [pdf] (Copyright (2004) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission the American Institute of Physics.)
  15. M. Sanati, G. L. W. Hart, and A. Zunger, "Ordering Tendencies in Octahedral MgO-ZnO Alloys," Phys. Rev. B 68 155210 (24 Oct. 2003).  [pdf]
  16. P. R. C. Kent, G. L. W. Hart, and A. Zunger, "Strain-modified energies of the valence and conduction band of zincblende GaN, GaP, GaAs, InN, InP, InAs, and optical bowing of epitaxially strained and bulk-relaxed InGaN alloys," Appl. Phys. Lett. 81 4377 (2 Dec. 2002). [pdf] (Copyright (2002) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the American Institute of Physics.)
  17. A. Zunger, L. Wang, G. L. W. Hart, and M. Sanati, "Obtaining Ising-Like Expansions of Binary Alloys from First-Principles," Modelling and Simulation in Materials Science and Engineering 10 685-706 (October 2002). [pdf]
  18. K. Kim, G. L. W. Hart, and A. Zunger, "Negative Band Gap Bowing in Epitaxial InAs/GaAs Alloys and Predicted Band Offsets of the Strained Binaries and Alloys on Various Substrates," Appl. Phys. Lett. 80 3105 (29 April 2002). [pdf] (Copyright (2002) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the American Institute of Physics.)
  19. G. L. W. Hart and A. Zunger, "Origins of Non-stoichiometry and Vacancy Ordering in Sc1-xVacxS," Phys. Rev. Lett. 87 275508 (2001). [pdf]
  20. J. E. Klepeis, O. Beckstein, O. Pankratov, and G. L. W. Hart, "Chemical Bonding, Elasticity, and Valence Force Field Models: A Case Study for a-Pt2Si and PtSi," Phys. Rev. B  64 155110 (2001). [pdf]
  21. O. Beckstein, J. E. Klepeis, G. L. W. Hart, and O. Pankratov,  “First-Principles Elastic Constants and Electronic Structure of a-Pt2Si and PtSi,” Phys. Rev. B 63 134112 (2001). [pdf]
  22. G. L. W. Hart and A. Zunger “BAs–GaAs Semiconductor Alloys as a Photovoltaic Alternative to Nitride Alloys,” in National Center for Photovoltaics Program Review (Conference Proceedings 2000).
  23. G. L. W. Hart and A. Zunger, “BAs and Boride III–V alloys,” Phys. Rev. B 62, 13522 (2000). [pdf]
  24. G. L. W. Hart and B. M. Klein, “Phonon Instabilities in MoC and MoN,” Phys. Rev. B 61, 3151 (2000). [pdf]
  25. G. L. W. Hart, W. E. Pickett, E. Z. Kurmaev, D. Hartmann, A. Moewes, M. Neumann, D. L. Ederer, R. Endoh, K. Taniguchi, and S. Nagata, “Electronic Structure of Cu1-xNixRh2S4 and CuRh2Se4: Band Structure Calculations, X-ray Photoemission and Fluorescence Measurements,” Phys. Rev. B 61, 4230 (2000). [pdf]
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