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Role of metal d states in II-VI semiconductors, and . Phys. Rev. B, 37 (15): 8958--8981 (May 1988)Self-interaction correction to density-functional approximations for many-electron systems, and . Phys. Rev. B, (May 1981)Thermodynamic theory of epitaxial alloys: first-principles mixed-basis cluster expansion of (In, Ga)N alloy film, and . Journal of Physics: Condensed Matter, 21 (29): 295402 (2009)Band-Gap Design of Quaternary (In,Ga)(As,Sb) Semiconductors via the Inverse-Band-Structure Approach, , and . Phys. Rev. Lett., 100 (18): 186403 (May 2008)Bridging the gap between density functional theory and quantum materials.. Nat. Comput. Sci., 2 (9): 529-532 (2022)Using genetic algorithms to map first-principles results to model Hamiltonians: Application to the generalized Ising model for alloys, , , and . Phys. Rev. B, 72 (16): 165113 (October 2005)$s-d$ coupling in zinc-blende semiconductors, and . Phys. Rev. B, 68 (7): 073205 (August 2003)Electronic structure of the ternary chalcopyrite semiconductors CuAl$S_2$, CuGa$S_2$, CuIn$S_2$, CuAl$Se_2$, CuGa$Se_2$, and CuIn$Se_2$, and . Phys. Rev. B, 28 (10): 5822--5847 (November 1983)Compositionally induced valence-band offset at the grain boundary of polycrystalline chalcopyrites creates a hole barrier, and . Appl. Phys. Lett., 87 (21): 211904 (2005)Strain-Minimizing Tetrahedral Networks of Semiconductor Alloys, , and . Physical Review Letters, 99 (14): 145501 (2007)