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Physics & Astronomy

Materials Simulation Group

*undergraduate student co-author *graduate student co-author
  1. Richard H. Taylor*, Stefano Curtarolo, and Gus L. W. Hart, "Occurrences of the Pt8Ti structure in unexpected systems," (under review, Phys. Rev. Lett. 2010).
  2. Erin Gilmartin* and Gus L. W. Hart, "Unexpected occurrences of the Pt8Ti structure," Phys. Rev. B (to be submitted, Jan. 2010).
  3. Richard H. Taylor*, Stefano Curtarolo, and Gus L. W. Hart, "Ordered Magnesium-Lithium Alloys: First-Principles Predictions," Phys. Rev. B 81 024112 (2010). [pdf]
  4. Ohad Levy, Roman Chepulskyy, Gus L. W. Hart, and Stefano Curtarolo, "The new face of rhodium alloys: revealing ordered structures from first principles," J. Am. Chem. Soc. 132(2), pp.833-837 (2010).
  5. Ohad Levy, Gus L. W. Hart, and Stefano Curtarolo, "Review of Hf binary alloys by high-throughput first-principles and cluster expansion calculations," (accepted, Acta Mat. Jan. 2010).
  6. Ohad Levy, Gus L. W. Hart, and Stefano Curtarolo, "Uncovering phase-ordering in Hf binary alloys by high-throughput first-principles and cluster expansion calculations," J. Am. Chem. Soc. (submitted Dec. 2009).
  7. Gus L. W. Hart and Rodney W. Forcade, "Generating derivative structures from multilattices: Application to hcp alloys," Phys. Rev. B80 014120 (July 2009). [pdf] (selected as an "Editor's Suggestion")
  8. Gus L. W. Hart, "Verifying predictions of the L13 crystal structure in Cd-Pt and Pd-Pt by exhaustive enumeration," Phys. Rev. B 80 014106 (July 2009). [pdf].
  9. Daniel Lerch*, Ole Wieckhorst*, Gus L. W. Hart, Rodney W. Forcade, and Stefan Mueller, "Constructing Cluster Expansions for Arbitrary Lattices with Minimal User-Input," Modell. and Sim. in Mat. Sci. and Eng. 17 055003 May 2009. [pdf]
  10. Stefan Bärthlein*, Elke Winning*, Gus L. W. Hart, and S. Müller "Stability and instability of long-period superstructures in binary Cu-Pd alloys: a first principles study," Acta Materialia, 57 1660 (March 2009). [pdf]
  11. Benjamin J. Wilson*, Gus L. W. Hart, and Allen C. Parcell, "Cardiac Inter-Beat Interval Complexity Is Influenced By Physical Activity," Medical Physiology Online, Jan. 1 2009. [pdf].
  12. Gus L. W. Hart, "Out of the scalar sand box," Nature Materials 7 426-427 (June 2008). [pdf]
  13. Gus L. W. Hart and Rodney W. Forcade, "Algorithm for generating derivative structures," Phys. Rev. B 77 224115 (26 June 2008). [pdf] (selected as an "Editor's Suggestion")
  14. Gus L. W. Hart, "Where are Nature's missing structures?," Nature Materials 6 941-945 (Dec. 2007). [pdf]
  15. 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]
  16. 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].
  17. 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.)
  18. 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]
  19. 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]
  20. 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]
  21. 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). [pdf]
  22. Chris Varney* and G. L. W. Hart, "A Coherency Strain Model for Hexagonal-Close-Packed Alloys," TMS Letters 1, 35 (2004). [pdf]
  23. 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.)
  24. 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]
  25. 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.)
  26. 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]
  27. 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.)
  28. G. L. W. Hart and A. Zunger, "Origins of Non-stoichiometry and Vacancy Ordering in Sc1-xVacxS," Phys. Rev. Lett. 87 275508 (2001). [pdf]
  29. 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]
  30. 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]
  31. 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).
  32. G. L. W. Hart and A. Zunger, “BAs and Boride III–V alloys,” Phys. Rev. B 62, 13522 (2000). [pdf]
  33. G. L. W. Hart and B. M. Klein, “Phonon Instabilities in MoC and MoN,” Phys. Rev. B 61, 3151 (2000). [pdf]
  34. 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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