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.

Intrinsic local symmetry breaking in nominally cubic paraelectric <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>BaTi</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>

Abstract: Whereas low-temperature ferroelectrics have a well understood ordered spatial dipole arrangement, the fate of these dipoles in paraelectric phases remains poorly understood. Using density functional theory (DFT), we find that unlike the case in conventional non-polar ABO$_3$ compounds illustrated here for cubic BaZrO$_3$, the origin of the distribution of the B site off-centering in cubic paraelectric such as BaTiO$_3$ is an intrinsic, energy stabilizing symmetry breaking. Minimizing the internal energy E of a constrained cubic phase already reveals the formation of a distribution of intrinsic local displacements that (i) mimic the symmetries of the low temperature phases, while (ii) being the precursors of what finite temperature DFT Molecular Dynamics finds as thermal motifs. The implications of such symmetry breaking on the microscopic structures and anomalous properties in these kinds of PE materials are discussed.

Identity of the conduction-band minimum in (AlAs)1/(GaAs)1 (001) superlattices: Intermixing-induced reversal of states.

Abstract: First-principles pseudopotential calculations on the (001) (AlAs){sub 1}/(GaAs){sub 1} superlattice (SL) shows that {ital partial} intermixing of the Al and Ga atoms relative to the abrupt case lowers its formation energy, making this SL even stabler at low {ital T} than the fully randomized Al{sub 0.5}Ga{sub 0.5}As alloy. Concomitantly, the conduction-band minimum (CBM) reverts from the GaAs {ital L}-derived state, to the {ital X}{sup {ital x}{ital y}}-derived AlAs state. The previously noted discrepancy between theory (pertinent to abrupt SL's and yielding an {ital L}-derived CBM) and experiment (yielding an {ital X}{sup {ital x}{ital y}}-derived CBM) is therefore attributed to insufficient interfacial abruptness in the samples used to date in experimental studies.

Alloy theory with atomic resolution for Rashba or topological systems

Abstract: Interest in substitutional disordered alloys has recently reemerged with focus on the symmetry-sensitive properties in the alloy such as topological insulation and Rashba effect. A substitutional random alloy manifests a distribution of local environments, creating a polymorphous network. While the macroscopic average (monomorphous) structure may have the original high symmetry of the constituent compounds, many observable physical properties are sensitive to local symmetry, and are hence $ $ rather than $P(S_0)$=$P( )$. The fundamental difference between polymorphous $ $ and monomorphous $P(S_0)$ led to the often-diverging results and the missing the atomic-scale resolution needed to discern symmetry-related physics. A natural approach capturing the polymorphous aspect is supercell model, which however suffers the difficulty of band folding ('spaghetti bands'), rendering the E vs k dispersion needed in topology and Rashba physics and seen in experiments, practically inaccessible. A solution that retains the polymorphous nature but restores the E vs k relation is to unfold the supercell bands. This yields alloy Effective Band Structure (EBS), providing a 3D picture of spectral density consisting of E- and k-dependent spectral weight with coherent and incoherent features, all created naturally by the polymorphous distribution of many local environments. We illustrate this EBS approach for CdTe-HgTe, PbSe-SnSe and PbS-PbTe alloys. We found properties that are critical for e.g. topological phase transition and Rashba splitting but totally absent in conventional monomorphous approaches, including (1) co-existing, wavevector- and energy-dependent coherent band splitting and incoherent band broadening, (2) coherent-incoherent transition along different k space directions, and (3) Rashba-like band splitting having both coherent and incoherent features.

Localization and band-gap pinning in semiconductor superlattices with layer-thickness fluctuations

Abstract: We consider (AlAs)_n/(GaAs)_n superlattices with random thickness fluctuations Delta-n around the nominal period n. Using three-dimensional pseudopotential plane-wave band theory, we show that (i) any amount Delta-n/n of thickness fluctuations leads to band-edge wavefunction localization, (ii) for small Delta-n/n the SL band gap is pinned at the gap level produced by a single layer with ``wrong'' thickness n + Delta-n, (iii) the bound states due to monolayer thickness fluctuations lead to significant band-gap reductions, (iv) AlAs/GaAs SL's with monolayer thickness fluctuations have a direct band gap, while the ideal SL's are indirect for n<4.

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. ...