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. ...

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A comprehensive review of zno materials and devices

Titanium dioxide, TiO2, is an important photocatalytic material that exists as two main polymorphs, anatase and rutile. The presence of either or both of these phases impacts on the photocatalytic performance of the material. The present work reviews the anatase to rutile phase transformation. The synthesis and properties of anatase and rutile are examined, followed by a discussion of the thermodynamics of the phase transformation and the factors affecting its observation. A comprehensive analysis of the reported effects of dopants on the anatase to rutile phase transformation and the mechanisms by which these effects are brought about is presented in this review, yielding a plot of the cationic radius versus the valence characterised by a distinct boundary between inhibitors and promoters of the phase transformation. Further, the likely effects of dopant elements, including those for which experimental data are unavailable, on the phase transformation are deduced and presented on the basis of this analysis.

https://link.springer.com/content/pdf/10.1007%2Fs10853-010-5113-0.pdf

Review of the anatase to rutile phase transformation

There is a special reason for reviewing this book at this time: it is the 50th edition of a compendium that is known and used frequently in most chemical and physical laboratories in many parts of the world. Surely, a publication that has been published for 56 years, withstanding the vagaries of science in this century, must have had something to offer. There is another reason: while the book is a standard fixture in most chemical and physical laboratories, including those in medical centers, it is not as frequently seen in the laboratories of physician's offices (those either in solo or group practice). I believe that the Handbook can be useful in those laboratories. One of the reasons, among others, is that the various basic items of information it offers may be helpful in new tests, either physical or chemical, which are continuously being published. The basic information may relate

Handbook of Chemistry and Physics

High-throughput computational materials design is an emerging area of materials science. By combining advanced thermodynamic and electronic-structure methods with intelligent data mining and database construction, and exploiting the power of current supercomputer architectures, scientists generate, manage and analyse enormous data repositories for the discovery of novel materials. In this Review we provide a current snapshot of this rapidly evolving field, and highlight the challenges and opportunities that lie ahead.

The high-throughput highway to computational materials design

Gallium oxide (Ga2O3) is emerging as a viable candidate for certain classes of power electronics, solar blind UV photodetectors, solar cells, and sensors with capabilities beyond existing technologies due to its large bandgap. It is usually reported that there are five different polymorphs of Ga2O3, namely, the monoclinic (β-Ga2O3), rhombohedral (α), defective spinel (γ), cubic (δ), or orthorhombic (e) structures. Of these, the β-polymorph is the stable form under normal conditions and has been the most widely studied and utilized. Since melt growth techniques can be used to grow bulk crystals of β-GaO3, the cost of producing larger area, uniform substrates is potentially lower compared to the vapor growth techniques used to manufacture bulk crystals of GaN and SiC. The performance of technologically important high voltage rectifiers and enhancement-mode Metal-Oxide Field Effect Transistors benefit from the larger critical electric field of β-Ga2O3 relative to either SiC or GaN. However, the absence of clear demonstrations of p-type doping in Ga2O3, which may be a fundamental issue resulting from the band structure, makes it very difficult to simultaneously achieve low turn-on voltages and ultra-high breakdown. The purpose of this review is to summarize recent advances in the growth, processing, and device performance of the most widely studied polymorph, β-Ga2O3. The role of defects and impurities on the transport and optical properties of bulk, epitaxial, and nanostructures material, the difficulty in p-type doping, and the development of processing techniques like etching, contact formation, dielectrics for gate formation, and passivation are discussed. Areas where continued development is needed to fully exploit the properties of Ga2O3 are identified.

A review of Ga2O3 materials, processing, and devices

GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model

We make use of the Quantum Theory of Atoms in Molecules (QTAM) to partition the total energy of a many-electron system into intra- and interatomic terms, by explicitly computing both the one- and two-electron contributions. While the general scheme is formally equivalent to that by Bader et al., we focus on the separation and computation of the atomic self-energies and all the interaction terms. The partition is ultimately performed within the density matrices, in analogy with McWeeny's Theory of Electronic Separability, and then carried onto the energy. It is intimately linked with the atomistic picture of the chemical bond, not only allowing the separation of different two-body contributions (point-charge-like, multipolar, total Coulomb, exchange, correlation, ...) to the interaction between a pair of atoms but also including an effective many-body contribution to the binding (self-energy, formally one-body) due to the deformation of the atoms within the many-electron system as compared to the free atoms. Many qualitative ideas about the chemical bond can be quantified using this scheme.

Interacting Quantum Atoms: A Correlated Energy Decomposition Scheme Based on the Quantum Theory of Atoms in Molecules

We have recently developed a non-empirical Debye-like model for the inclusion of thermal effects in the equation of state (EOS) of solids. This model allows the calculation of many thermodynamical properties from the E-V relationship. We report the results of a theoretical investigation that explores the EOS of two ionic solids: MgF2 and Al2O3. The interionic interactions are modelized using either the ab initio Perturbed Ion (aiPI) method or the electron gas formalism along with aiPI electronic wavefunctions, which are allowed to relax with crystal strains. Our EOS results are in overall good agreement with experimental data. Other thermodynamic properties behave in the same way, although Gruneisen constant and related quantities have significant errors. This may be caused by numerical inaccuracies on the high order derivatives needed for its calculation.

Thermodynamical properties of solids from microscopic theory : applications to mgf2 and al2o3

We present a detailed investigation of observable properties associated with the relative stability of the rocksalt ( B1) and cesium chloride (B2) phases in the AX (A5Li, Na, K, Rb, Cs; X5F, Cl, Br, I! crystal family. Thermodynamic B1!B2 transition pressures and DY 5Y (B2)2Y (B1) differences in total energies, volumes, and bulk moduli at zero and transition pressures are computed following a localized Hartree-Fock method. The arrangement of the data in clear trends is shown to be mainly dominated by the cation atomic number. This behavior is well interpreted in terms of a variety of microscopic arguments that emerge from ~i! the evaluation of the energy Hessian at the B1 and B2 points and ~ii! the decomposition of the energy and pressure in anionic and cationic classical and quantum-mechanical contributions.

First-principles study of the rocksalt–cesium chloride relative phase stability in alkali halides

Electron gas interionic potentials (EGIP) have been developed to determine the equation of state (EOS) of the cubic (C1) and orthorhombic (C23) polymorphs of ${\mathrm{SrF}}_{2},$ including the thermal effects by means of a quasiharmonic Debye model. The zero pressure cell parameter ${(a}_{0}),$ lattice energy ${(E}_{\mathrm{latt}}),$ and bulk modulus ${(B}_{0})$ of the C1 phase are computed with errors smaller than 1.2%, 1.2%, and 7.1%, respectively. The predicted EOS is in good agreement with the observed data and satisfies the universal Vinet EOS. For the C23 phase, the optimized zero-$p$ cell parameters a, b, and c and the six fractional coordinates are reported and the pressure dependence of ${a/a}_{0},$ ${b/b}_{0},$ and ${c/c}_{0}$ explored by fitting independent modified Vinet EOS's to the computed data. The analysis reveals a greater compressibility of the C23 phase along the b and c axes than along the a direction. Our calculation predicts the $\mathrm{C}1\ensuremath{\rightleftharpoons}\mathrm{C}23$ equilibrium to occur at ${p}_{\mathrm{tr}}=3.92$ GPa, which is between the observed values for the $\mathrm{C}\stackrel{\ensuremath{\rightarrow}}{1}\mathrm{C}23$ ${(p}_{\mathrm{tr}}=5.0$ GPa) and $\mathrm{C}23\ensuremath{\rightarrow}\mathrm{C}1$ ${(p}_{\mathrm{tr}}=1.7$ GPa) phase transitions.

Miguel A. Blanco

Papers

GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model

Interacting Quantum Atoms: A Correlated Energy Decomposition Scheme Based on the Quantum Theory of Atoms in Molecules

Thermodynamical properties of solids from microscopic theory : applications to mgf2 and al2o3

First-principles study of the rocksalt–cesium chloride relative phase stability in alkali halides

Atomistic simulation of Sr F 2 polymorphs