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Showing papers by "Alex Zunger published in 1980"


Journal ArticleDOI
TL;DR: In this paper, the role of the classical crossing points of the nonlocal density-functional atomic pseudopotentials in systematizing the crystal structures of all binary compounds was discussed.
Abstract: We discuss the role of the classical crossing points of the nonlocal density-functional atomic pseudopotentials in systematizing the crystal structures of all binary $\mathrm{AB}$ compounds (with $A\ensuremath{ e}B$). We show how these pseudopotential radii ${{r}_{l}}$ can be used to "predict" the stable crystal structure of all known (565) binary compounds. We discuss the correlation between ${{r}_{l}}$ and semiclassical scales for bonding in solids.

213 citations


Journal ArticleDOI
TL;DR: In this paper, a selfconsistent selfinteraction correction to the local spin density approximation is proposed, which removes many of the anomalies in the predicted exchange, correlation and total energies of atoms, stability of negative ions and band gaps of insulators.

103 citations


Journal ArticleDOI
TL;DR: In this paper, the turning point radii of the first-principles nonlocal density functional atomic pseudopotentials were used to predict the crystal structures of 495 binary compounds of transition and simple elements.
Abstract: With use of the characteristic turning-point radii of the first-principles nonlocal density-functional atomic pseudopotentials, a successful topological prediction of the crystal structures of 495 binary $\mathrm{AB}$ compounds of transition and simple elements is obtained.

58 citations



Journal ArticleDOI
TL;DR: In this paper, the electronic structure of a semiconductor surface was studied for the first time using self-consistent nonlocal pseudopotentials, and new features were obtained, including a pronounced downwards displacement of the low As-derived surface states, the appearance of an additional As $p$ state near the valence-band maximum, the reordering of the states near the states with a different order of wave-function parity, and the development of pronounced $d$-orbital character in the highest occupied and lowest empty surface states.
Abstract: The electronic structure of a semiconductor surface is studied for the first time using self-consistent nonlocal (first-principles) pseudopotentials. In agreement with the recent local pseudopotential as well as tight-binding studies, no intrinsic surface states are obtained in the gap of GaAs for the relaxed surface. However, in contrast with the previous approaches, new features of the electronic structure are obtained, including a pronounced downwards displacement of the low As-derived surface states, the appearance of an additional As $p$ state near the valence-band maximum, the reordering of the states near ${\overline{X}}^{\ensuremath{'}}$ with a different order of wave-function parity, and the development of pronounced $d$-orbital character (in addition to $s$ and $p$) in the highest occupied and lowest empty surface states.

40 citations


Journal ArticleDOI
TL;DR: In this paper, a first-principles nonlocal pseudopotential approach was used to predict ground-state bulk properties of a semiconductor, and the calculated equilibrium lattice constant, total valence energy, and bulk modulus of Si were within 0.2, 0.5, and 5% of the observed values.
Abstract: A first-principles nonlocal pseudopotential approach is shown for the first time to predict accurately the ground-state bulk properties of a semiconductor. The calculated equilibrium lattice constant, total valence energy, and bulk modulus of Si are within 0.2%, 0.5%, and 5%, respectively, of the observed values.

32 citations


Journal ArticleDOI
TL;DR: In this article, the previously developed first-principles density-functional (nonlocal) atomic pseudopotentials are extended to include explicit spin effects as well as electronic correlation effects beyond the local-spin-density (LSD) formalism.
Abstract: The previously developed first-principles density-functional (nonlocal) atomic pseudopotentials are extended to include explicit spin effects as well as electronic correlation effects beyond the local-spin-density (LSD) formalism. Such angular-momentum-and spin-dependent pseudopotentials enable the extension of pseudopotential applications to study magnetic problems (e.g., transition-metal and other open-shell impurities in solids, ferromagnetic surfaces, etc.). As the spurious electronic self-interaction terms characterizing the LSD energy functional are self-consistently removed, these pseudopotentials can also be used to calculate reliably localized electronic states (e.g., deep defect levels, surface and interface states, narrow-band states in solids, etc.). Applications to atoms show that this pseudopotential method removes many of the anomalies of the LSD approach, including the systematically high total energy, the failure to predict the stability of negative ions, the lack of correlation between orbital energies and observed ionization potentials, and the erroneous ordering of $s$ and $d$ levels of the $3d$ transition elements Sc to Fe in their ${d}^{n\ensuremath{-}1}{s}^{1}$ configuration.

19 citations


Journal ArticleDOI
TL;DR: In this paper, the first principles pseudopotentials developed by Zunger and Cohen are fit with a simple analytic form chosen to model the main physical properties of the potentials.
Abstract: The first-principles pseudopotentials developed by Zunger and Cohen are fit with a simple analytic form chosen to model the main physical properties of the potentials. The fitting parameters for the first three rows of the Periodic Table are presented, and the quality of the fit is discussed. The parameters reflect chemical trends of the elements. We find that a minimum of three parameters is required to reproduce the regularities of the Periodic Table. Application of these analytic potentials is also discussed.

9 citations