Materials Simulation Group
*undergraduate student co-author
*graduate student co-author
- Richard H. Taylor*, Stefano Curtarolo, and Gus L. W. Hart, "Occurrences of the Pt8Ti structure in unexpected systems," (under review, Phys. Rev. Lett. 2010).
- Erin Gilmartin* and Gus L. W. Hart, "Unexpected occurrences of the Pt8Ti structure," Phys. Rev. B (to be submitted, Jan. 2010).
- Richard H. Taylor*, Stefano Curtarolo, and Gus L. W. Hart, "Ordered Magnesium-Lithium Alloys: First-Principles Predictions," Phys. Rev. B 81 024112 (2010). [pdf]
- 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).
- 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).
- 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).
- 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")
- 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].
- 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]
- 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]
- 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].
- Gus L. W. Hart, "Out of the scalar sand box," Nature Materials 7 426-427 (June 2008). [pdf]
- 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")
- Gus L. W. Hart, "Where are Nature's missing structures?," Nature Materials 6 941-945 (Dec. 2007). [pdf]
- 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]
- 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].
- 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.)
- 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]
- 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]
- 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]
- 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]
- Chris Varney* and G. L. W. Hart, "A Coherency Strain Model for Hexagonal-Close-Packed Alloys," TMS Letters 1, 35 (2004). [pdf]
- 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.)
- 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]
- 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.)
- 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]
- 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.)
- G. L. W. Hart and A. Zunger, "Origins of Non-stoichiometry and Vacancy Ordering in Sc1-xVacxS," Phys. Rev. Lett. 87 275508 (2001). [pdf]
- 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]
- 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]
- G. L. W. Hart and A. Zunger BAsGaAs Semiconductor Alloys as a Photovoltaic Alternative to Nitride Alloys, in National Center for Photovoltaics Program Review (Conference Proceedings 2000).
- G. L. W. Hart and A. Zunger, BAs and Boride IIIV alloys, Phys. Rev. B 62, 13522 (2000). [pdf]
- G. L. W. Hart and B. M. Klein, Phonon Instabilities in MoC and MoN, Phys. Rev. B 61, 3151 (2000). [pdf]
- 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]