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Computational Materials Science Group
Overview of Group Research Topics Researchers and Publications
Su-Huai Wei - Physical Review Letters

"Understanding ultrahigh doping: The case of boron in Silicon", X. Luo, S. B. Zhang, and S.-H. Wei, Phys. Rev. Lett. 90, 026103 (2003).

"Growth model for atomic ordering: The case for quadruple-period ordering in GaAsSb alloys", I. G. Batyrev, A. G. Norman, S. B. Zhang and S.-H. Wei, Phys. Rev. Lett. 90, 026102 (2003).

"The effects of hydrogen on the electronic properties of dilute GaAsN allo", A. Janotti, S. B. Zhang, S.-H. Wei, and C. G. Van de Walle, Phys. Rev. Lett. 89, 086403 (2002).

"Chemical design of direct-gap light emitting silicon", X. Luo, S. B. Zhang, and S.-H. Wei, Phys. Rev. Lett. 89, 076802 (2002).

"Piezoelectric coefficients of complex semiconductor alloys from first-principles: The case of Ga1-xInx", A. Al-Yacoub, L. Bellaiche, and S.-H. Wei, Phys. Rev. Lett. 89, 057601 (2002).

"Hydrogen vibration modes in GaP:N - The pivotal role of nitrogen in stabilizing the H2* complex", A. Janotti, S. B. Zhang, and S.-H. Wei, Phys. Rev. Lett. 88, 125506 (2002).

"Bipolar doping and band gap anomalies in delafossite transparent conductive oxid", X. Nie, S. B. Zhang, and S.-H. Wei, Phys. Rev. Lett. 88, 066405 (2002).

"Steps on As-terminated Ge(001) revisited: Theory versus experiment", S. B. Zhang, W. E. McMahon, J. M. Olson, and S.-H. Wei, Phys. Rev. Lett. 87, 166104 (2001).

"Nitrogen solubility and induced defect complexes in epitaxial GaAs:N", S. B. Zhang and S.-H. Wei, Phys. Rev. Lett. 86, 1789 (2001).

"Microscopic origin of the phenomenological equilibrium 'doping limit rule' in n-type III-V semiconductors", S. B. Zhang, S.-H. Wei, and A. Zunger, Phys. Rev. Lett. 84, 1232 (2000).

"Electronic structure of `sequence mutations'in ordered GaInP$_2$ alloys", T. Mattila, S.-H. Wei, and A. Zunger, Phys. Rev. Lett. 83, 2010 (1999).

"The `majority representation' of alloy electronic states", L.-W. Wang, L. Bellaiche, S.-H. Wei, and A. Zunger, Phys. Rev. Lett. 80, 4725 (1998).

"Stabilization of ternary compounds via ordered array of defect pairs", S. B. Zhang, S.-H. Wei, and Alex Zunger, Phys. Rev. Lett. 78, 4059 (1997).

"Giant and composition dependent optical bowing coefficient in GaAsN alloy", S.-H. Wei and Alex Zunger, Phys. Rev. Lett. 76, 664 (1996).

"Relativity-induced ordering and phase-separation in intermetallic compounds", Z. W. Lu, S.-H. Wei, and A. Zunger, Euro. Phys. Lett. 21, 221 (1993).

"Off-center atomic displacements in zinc-blende semiconductor", S.-H. Wei, S. B. Zhang, and A. Zunger, Phys. Rev. Lett. 70, 1639 (1993).

"Evolution of alloy properties with long-range order", David B. Laks, S.-H. Wei and A. Zunger, Phys. Rev. Lett. 69, 3766 (1992).

"Comment on origins of compositional order in NiPt alloys", Z. W. Lu, S.-H. Wei, and A. Zunger, Phys. Rev. Lett. 68, 1961 (1992).

"Long-range order in binary late transition metal alloys", Z. W. Lu, S.-H. Wei, and A. Zunger, Phys. Rev. Lett. 66, 1753 (1991).

"Special quasirandom structure", A. Zunger, S.-H. Wei, L. G. Ferreira, and J. E. Bernard, Phys. Rev. Lett. 65, 353 (1990).

"Stability of coherently strained semiconductor superlattices", R. G. Dandrea, J. E. Bernard, S.-H. Wei, and A. Zunger, Phys. Rev. Lett. 64, 36 (1990).

"Thermodynamic stability of (AlAs)n(GaAs)n superlattices and the random Al0.5Ga0.5As alloy", S.-H. Wei and A. Zunger, Phys. Rev. Lett. 61, 1505 (1988).

"Comment on 'Coulomb energy in pseudobinary alloys'", S.-H. Wei, Phys. Rev. Lett. 59, 2613 (1987).

"Role of d orbital in valence band offsets of common-anion semiconductors", S.-H. Wei and A. Zunger, Phys. Rev. Lett. 59, 144 (1987).

"Thermodynamic instability of ultrathin semiconductor superlattices", D.M. Wood, S.-H. Wei and A. Zunger, Phys. Rev. Lett. 58, 1123 (1987).

"Instability of the ideal tungsten (001) surface", D. Singh, S.-H. Wei, and H. Krakauer, Phys. Rev. Lett. 57, 3292 (1986).

"Alloy-stabilized semiconducting and magnetic zinc-blende phase of MnTe", S.-H. Wei and A. Zunger, Phys. Rev. Lett. 56, 2391 (1986).

"Electronic structure and phase stability of LiZnAs: A half ionic and half covalent tetrahedral semiconductor", S.-H. Wei and A. Zunger, Phys. Rev. Lett. 56, 528 (1986).

"Local-density-functional calculation of the pressure-induced metalization of BaSe and BaTe", S.-H. Wei and H. Krakauer, Phys. Rev. Lett. 55, 1200 (1985).

Physical Review Rapid Communications

"Reconstruction and energetics of the polar (112) and (-1-1-2) versus the non-polar (220) surfaces of CuInSe2", S. B. Zhang, and S.-H. Wei, Phys. Rev. B (Rapid Communications) 65, 081402 (2002).

"Localization and anticrossing of electron levels in As-rich GaAsN alloys", T. Mattila, S.-H. Wei, and A. Zunger, Phys. Rev. B (Rapid Communications) 60, 11245 (1999).

"Band structure and stability of zinc-blende-based semiconductor polytypes", S.-H. Wei, S. B. Zhang and A. Zunger, Phys. Rev. B (Rapid Communications) 59, 2478 (1999).

"Chemical trends in band offsets of Zn and Mn-based II-VI's: d-level pinning and offset compression", S.-H. Wei and A. Zunger, Phys. Rev. B (Rapid Communications) 53, 10457 (1996).

"Type-II to type-I transition in (GaX)n/(InX)n (001) superlattices (X=P, Sb) as a function of period n", A. Franceschetti, S.-H. Wei, and A. Zunger, Phys. Rev. B (Rapid Communications) 50, 8094 (1994).

"Relationships between the band gaps of the zinc-blende and wurtzite modifications of semiconductors", C.-Y. Yeh, S.-H. Wei, and A. Zunger, Phys. Rev. B (Rapid Communications) 50, 2715 (1994).

"First-principles phase diagrams of pseudoternary chalcopyrite/zinc-blende alloys", R. Osório, Z. W. Lu, S.-H. Wei, and A. Zunger, Phys. Rev. B (Rapid Communications) 47, 9985 (1993).

"First-principles calculation of order-disorder transition in chalcopyrite semiconductors", S.-H. Wei, L. G. Ferreira and A. Zunger, Phys. Rev. B (Rapid Communications) 45, 2533 (1991).

"Large lattice-relaxation-induced electronic level shifts in random Cu1-xPdx alloys", Z. W. Lu, S.–H. Wei, and Alex Zunger , Phys. Rev. B (Rapid Communications) 44, 3387 (1991).

"Ground state structures and the random state energy of the Madelung lattice", R. Magri, S.-H. Wei, and A. Zunger, Phys. Rev. B (Rapid Communications) 42, 11388 (1990).

"Negative spin-orbit bowing in semiconductors alloys", S.-H. Wei, and A. Zunger, Phys. Rev. B (Rapid Communications) 39, 6279 (1989).

"Epitaxy-induced structural phase transformations", S. Froyen, S.-H. Wei, and A. Zunger, Phys. Rev. B (Rapid Communications) 38, 10124 (1988).

"Ordering of isovalent intersemiconductor alloys", J. E. Bernard, L. G. Ferreira, S.-H. Wei, and A. Zunger, Phys. Rev. B (Rapid Communications) 38, 6338 (1988).

"Common-anion rule and its limits: photoemission studies of CuInxGa1-xSe2-Ge and CuxAg1-xInSe2-Ge interfaces", D. G. Kilday, G. Margaritondo, T. F. Ciszek, S. K. Deb, S.-H. Wei and A. Zunger, Phys. Rev. B (Rapid Communications) 36, 9388 (1987).

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