Alex Zunger

Bio: Alex Zunger is an academic researcher from University of Colorado Boulder. The author has contributed to research in topics: Band gap & Quantum dot. The author has an hindex of 128, co-authored 826 publications receiving 78798 citations. Previous affiliations of Alex Zunger include Tel Aviv University & University of Wisconsin-Madison.

Atomic control of conductivity versus ferromagnetism in wide-gap oxides via selective doping: V, Nb, Ta in anatase TiO2.

Abstract: We identify two general types of electronic behaviors for transition-metal impurities that introduce excess electrons in oxides. (i) The dopants introduce resonant states inside the host conduction band and produce free electrons; (ii) the dopants introduce a deep gap state that carries a magnetic moment. By combining electronic structure calculations, thermodynamic simulations, and percolation theory, we quantify these behaviors for the case of column V-B dopants in anatase ${\mathrm{TiO}}_{2}$. Showing behavior (i), Nb and Ta dopants can convert the insulator ${\mathrm{TiO}}_{2}$ into a transparent conductor. Showing behavior (ii), V dopants could convert nonmagnetic ${\mathrm{TiO}}_{2}$ into a ferromagnet. Whether a dopant shows behavior (i) or (ii) is encoded in its atomic $d$ orbital energy.

The peculiar electronic structure of PbSe quantum dots.

Abstract: PbSe is a pseudo-II-VI material distinguished from ordinary II-VI's (e.g., CdSe, ZnSe) by having both its valence band maximum (VBM) and its conduction band minimum (CBM) located at the fourfold-degenerate L-point in the Brillouin zone. It turns out that this feature dramatically affects the properties of the nanosystem. We have calculated the electronic and optical properties of PbSe quantum dots using an atomistic pseudopotential method, finding that the electronic structure is different from that of ordinary II-VI's and, at the same time, is more subtle than what k·p or tight-binding calculations have suggested previously for PbSe. We find the following in PbSe dots: (i) The intraband (valence-to-valence and conduction-to-conduction) as well as interband (valence-to-conduction) excitations involve the massively split L-manifold states. (ii) In contrast to previous suggestions that the spacings between valence band levels will equal those between conduction band levels (because the corresponding effect...

Band structure and lattice instability of TiSe2

Abstract: The energy band structure of Ti${\mathrm{Se}}_{2}$, determined in the local-density approach yields a semimetal (band overlap 0.20 \ifmmode\pm\else\textpm\fi{} 0.05 eV) with holes at $\ensuremath{\Gamma}$ and electron pockets only at $L$. The dimensions of the electron pocket indicate the presence of (7-8) \ifmmode\times\else\texttimes\fi{} ${10}^{20}$ carriers/${\mathrm{cm}}^{3}$ in excellent agreement with both transport and angular-resolved photoemission data. The observed charge-density wave is attributed to characteristic "volume" effects, i.e., nesting of parallel electron-hole bands at ${E}_{F}$ separated by the $\ensuremath{\Gamma}\ensuremath{-}L$ zone-boundary wave vector.

Resonant hole localization and anomalous optical bowing in InGaN alloys

Abstract: Using large supercell empirical pseudopotential calculations, we show that alloying of GaN with In induces localization in the hole wave function, resonating within the valence band. This occurs even with perfectly homogeneous In distribution (i.e., no clustering). This unusual effect can explain simultaneously exciton localization and a large, composition-dependent band gap bowing coefficient in InGaN alloys. This is in contrast to conventional alloys such as InGaAs that show a small and nearly composition-independent bowing coefficient. We further predict that (i) the hole wave function localization dramatically affects the photoluminescence intensity in InGaN alloys and (ii) the optical properties of InGaN alloys depend strongly on the microscopic arrangement of In atoms.

Structural Origin of Optical Bowing in Semiconductor Alloys

Abstract: The principle of conservation and transferability of chemical bonds explains the recent discovery by extended x-ray-absorption fine-structure measurements of two unequal anion-cation bond lengths ${R}_{\mathrm{AC}}$ and ${R}_{\mathrm{BC}}$ in ${A}_{x}{B}_{1\ensuremath{-}x}C$ zinc-blende semiconductor alloys despite the close adherence of the lattice constant to the average value (V\'egard rule). This bond alternation, manifested as a structural distortion to a local chalcopyrite coordination around the anions, explains also most of the observed optical bowing in semiconductor alloys.

Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium.

Abstract: We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal--amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-temperature density-functional theory of the one-electron states, (b) exact energy minimization and hence calculation of the exact Hellmann-Feynman forces after each molecular-dynamics step using preconditioned conjugate-gradient techniques, (c) accurate nonlocal pseudopotentials, and (d) Nos\'e dynamics for generating a canonical ensemble. This method gives perfect control of the adiabaticity of the electron-ion ensemble and allows us to perform simulations over more than 30 ps. The computer-generated ensemble describes the structural, dynamic, and electronic properties of liquid and amorphous Ge in very good agreement with experiment. The simulation allows us to study in detail the changes in the structure-property relationship through the metal-semiconductor transition. We report a detailed analysis of the local structural properties and their changes induced by an annealing process. The geometrical, bonding, and spectral properties of defects in the disordered tetrahedral network are investigated and compared with experiment.

Self-interaction correction to density-functional approximations for many-electron systems

Abstract: The exact density functional for the ground-state energy is strictly self-interaction-free (i.e., orbitals demonstrably do not self-interact), but many approximations to it, including the local-spin-density (LSD) approximation for exchange and correlation, are not. We present two related methods for the self-interaction correction (SIC) of any density functional for the energy; correction of the self-consistent one-electron potenial follows naturally from the variational principle. Both methods are sanctioned by the Hohenberg-Kohn theorem. Although the first method introduces an orbital-dependent single-particle potential, the second involves a local potential as in the Kohn-Sham scheme. We apply the first method to LSD and show that it properly conserves the number content of the exchange-correlation hole, while substantially improving the description of its shape. We apply this method to a number of physical problems, where the uncorrected LSD approach produces systematic errors. We find systematic improvements, qualitative as well as quantitative, from this simple correction. Benefits of SIC in atomic calculations include (i) improved values for the total energy and for the separate exchange and correlation pieces of it, (ii) accurate binding energies of negative ions, which are wrongly unstable in LSD, (iii) more accurate electron densities, (iv) orbital eigenvalues that closely approximate physical removal energies, including relaxation, and (v) correct longrange behavior of the potential and density. It appears that SIC can also remedy the LSD underestimate of the band gaps in insulators (as shown by numerical calculations for the rare-gas solids and CuCl), and the LSD overestimate of the cohesive energies of transition metals. The LSD spin splitting in atomic Ni and $s\ensuremath{-}d$ interconfigurational energies of transition elements are almost unchanged by SIC. We also discuss the admissibility of fractional occupation numbers, and present a parametrization of the electron-gas correlation energy at any density, based on the recent results of Ceperley and Alder.

A comprehensive review of zno materials and devices

Abstract: The semiconductor ZnO has gained substantial interest in the research community in part because of its large exciton binding energy (60meV) which could lead to lasing action based on exciton recombination even above room temperature. Even though research focusing on ZnO goes back many decades, the renewed interest is fueled by availability of high-quality substrates and reports of p-type conduction and ferromagnetic behavior when doped with transitions metals, both of which remain controversial. It is this renewed interest in ZnO which forms the basis of this review. As mentioned already, ZnO is not new to the semiconductor field, with studies of its lattice parameter dating back to 1935 by Bunn [Proc. Phys. Soc. London 47, 836 (1935)], studies of its vibrational properties with Raman scattering in 1966 by Damen et al. [Phys. Rev. 142, 570 (1966)], detailed optical studies in 1954 by Mollwo [Z. Angew. Phys. 6, 257 (1954)], and its growth by chemical-vapor transport in 1970 by Galli and Coker [Appl. Phys. ...