Recent papers related to alloys and the cluster expansion method:

  1. K. Biswas and S. Lany Energetics of quaternary III-V alloys described by incorporation and clustering of impurities Phys. Rev. B 80, 115206 (2009). (pdf).

  2. J.A. Chan, and Alex Zunger II-VI Oxides Phase-Separate whereas the Corresponding Carbonates Order: The Stabilizing Role of Anionic Groups Phys. Rev. B 80, 165201 (2009) (pdf).

  3. Giancarlo Trimarchi, Arthur J. Freeman and Alex Zunger Predicting stable stoichiometries of compounds via evolutionary global space-group optimization Phys. Rev. B , accepted (2009) (pdf).

  4. Jefferson Zhe Liu, Giancarlo Trimarchi, and Alex Zunger Prediction of ordering and spontaneous rotation of epitaxial habits in substrate-coherent InGaN and GaAsSb Appl. Phys. Lett. 95 , 081901 (2009) (pdf).

  5. Jefferson Zhe Liu and Alex Zunger Thermodynamic theory of epitaxial alloys: first-principles mixed-basis cluster expansion of (In, Ga)N alloy film J. Phys.: Condens. Matter 21, 295402 (2009) (pdf).

  6. Xiuwen Zhang, Giancarlo Trimarchi, and Alex Zunger Possible pitfalls in theoretical determination of ground-state crystal structures: The case of platinum nitride Phys. Rev. B 79, 092102 (2009) (pdf).

  7. P. Piquini and A. Zunger Using superlattice ordering to reduce the band gap of random (In,Ga)As/InP alloys to a target value via the inverse band structure approach Phys. Rev. B 78, 161302(R) (2008) (pdf).

  8. J. A. Chan, J. Z. Liu, H. Raebiger, S. Lany, and A. Zunger Relative Stability, Electronic Structure and Magnetism of MnN and (Ga,Mn)N Alloys Phys. Rev. B 78, 184109 (2008) (pdf).

  9. K. Biswas, A. Franceschetti, and S. Lany Generalized valence-force-field model of (Ga,In)(N,P) ternary alloys Phys. Rev. B 78, 085212 (2008). (pdf).

  10. G. Trimarchi and A. Zunger Finding the lowest-energy crystal structure starting from randomly selected lattice vectors and atomic positions: first-principles evolutionary study of the Au-Pd, Cd-Pt, Al-Sc, Cu-Pd, Pd-Ti, and Ir-N binary systems J. Phys. Cond. Matt. 20, 295212 (2008). (pdf).

  11. M. d'Avezac and A. Zunger Identifying the minimum-energy atomic configuration on a lattice: a Lamarckian twist on Darwinian evolution Phys. Rev. B 78 78, 064102 (2008). (pdf).

  12. J. Z. Liu and A. Zunger Thermodynamic states and phase diagrams for bulk-incoherent, bulk-coherent, and epitaxially-coherent semiconductor alloys Application to cubic (Ga,In)N Phys. Rev. B 77, 205201 (2008) (pdf).

  13. P. Piquini and A. Zunger A pseudopotential calculation of band gaps and band edges of short-period (InAs)n/(GaSb)m superlattices with different substrates, layer orientations and interfacial bonds Phys. Rev. B 77, 115314 (2008). (pdf).

  14. P. Piquini, P. A. Graf, and A. Zunger Band gap design of quarternary (In,Ga)(As,Sb) semiconductors via the inverse band structure approach Phys. Rev. Lett 100, 186403 (2008). (pdf).

  15. S. Barthlein, G.L.W. Hart, A. Zunger, and S. Muller Reinterpreting the Cu-Pd Phase Diagram Based on New-Ground-State Predictions J. Phys. Cond. Matt. (fast-track) 19, 032201 (2007). (link).

  16. Jefferson Z. Liu, Giancarlo Trimarchi, and Alex Zunger Strain-minimizing tetrahedral networks of semiconductor alloys Phys. Rev. Lett. 99, 145501 (2007) (pdf).

  17. Mahdi Sanati and Alex Zunger Evolution of L 12 ordered domains in fcc Cu3Au alloy J. Phys.: Condens. Matter 19 19, 086201 (2007) (pdf).

  18. Mayeul d'Avezac and Alex Zunger Finding the atomic configuration with a required physical property in multi-atom structures J. Phys.: Condens. Matter 402201 19, 402201 (2007) (pdf).

  19. Giancarlo Trimarchi and Alex Zunger, Global space-group optimization problem: Finding the stablest crystal structure without constraints Phys. Rev. B 75, 104113 (2007) (pdf).

  20. G. Trimarchi, P. Graf, and A. Zunger, Exploring the configurational space of binary alloys: Different sampling for different cell shapes, Phys. Rev. B 74, 014204 (2006) (pdf).

  21. Sergey V. Barabash, Volker Blum, Stefan Müller, and Alex Zunger, Prediction of unusual stable ordered structures of Au-Pd alloys via a first-principles cluster expansion, Phys. Rev. B 74, 035108 (2006) (pdf).

  22. Volker Blum, Gus L.W. Hart, Michael J. Walorski, and Alex Zunger, Using Genetic Algorithms to Map First-Principles Results to Model Hamiltonians: Application to the Generalized Ising Model for Alloys, Phys. Rev. B 72, 165113 (2005) (pdf).

  23. Volker Blum and Alex Zunger, Prediction of ordered structures in the bcc binary systems of Mo, Nb, Ta and W from first-principles search of ~3,000,000 possible configurations, Phys. Rev. B. 72, 020104(R) (2005). (pdf).

  24. Gus L.W. Hart, Volker Blum, Michael J. Walorski, and Alex Zunger, Evolutionary Approach for Determining First-Principles Hamiltonians, Nature Materials 4, 391 (2005) (pdf), featured in Nature Materials "News and Views" (pdf).

  25. Volker Blum and Alex Zunger, Mixed-basis cluster expansion for thermodynamics of bcc alloys, Phys. Rev. B 70, issue 7 (in press) (2004) (pdf).

  26. Volker Blum and Alex Zunger, Structural complexity in binary bcc ground states: The case of bcc Mo-Ta, Phys. Rev. B 69, 020103(R) (2004) (pdf).

  27. Mahdi Sanati, Gus L.W. Hart and Alex Zunger, Ordering tendencies in octahedral MnO-ZnO alloys, Phys. Rev. B 68, 155210 (2003) (pdf).

  28. Mahdi Sanati, Ligen G. Wang and Alex Zunger, Adaptive crystal structures: CuAu and NiPt, Phys. Rev. Lett. 90, 045502 (2003) (pdf).

  29. L.G. Wang and A. Zunger Dilute Non-isovalent (II-VI)-(III-V) Semiconductor Alloys: Monodoping, Co-doping and Cluster Doping in ZnSe-GaAs Phys. Rev. B 68, 125211 (2003). (pdf).

  30. L.G. Wang and A. Zunger Why are the 3d-5d Compounds CuAu and NiPt Stable, whereas the 3d-4d Compounds CuAg and NiPd Are Not? Phys. Rev. B 67, 092103 (2003). (pdf).

  31. Alex Zunger, Ligen G. Wang, Gus L.W. Hart and Mahdi Sanati, Obtaining Ising-like expansions for binary alloys from first principles, Modell. Simul. Mater. Sci. Eng. 10, 685 (2002) (pdf).