During the past decade, computer simulations based on a quantum-mechanical description of the interactions between electrons and between electrons and atomic nuclei have developed an increasingly important impact on solid-state physics and chemistry and on materials science—promoting not only a deeper understanding, but also the possibility to contribute significantly to materials design for future technologies. This development is based on two important columns: (i) The improved description of electronic many-body effects within density-functional theory (DFT) and the upcoming post-DFT methods. (ii) The implementation of the new functionals and many-body techniques within highly efficient, stable, and versatile computer codes, which allow to exploit the potential of modern computer architectures. In this review, I discuss the implementation of various DFT functionals [local-density approximation (LDA), generalized gradient approximation (GGA), meta-GGA, hybrid functional mixing DFT, and exact (Hartree-Fock) exchange] and post-DFT approaches [DFT + U for strong electronic correlations in narrow bands, many-body perturbation theory (GW) for quasiparticle spectra, dynamical correlation effects via the adiabatic-connection fluctuation-dissipation theorem (AC-FDT)] in the Vienna ab initio simulation package VASP. VASP is a plane-wave all-electron code using the projector-augmented wave method to describe the electron-core interaction. The code uses fast iterative techniques for the diagonalization of the DFT Hamiltonian and allows to perform total-energy calculations and structural optimizations for systems with thousands of atoms and ab initio molecular dynamics simulations for ensembles with a few hundred atoms extending over several tens of ps. Applications in many different areas (structure and phase stability, mechanical and dynamical properties, liquids, glasses and quasicrystals, magnetism and magnetic nanostructures, semiconductors and insulators, surfaces, interfaces and thin films, chemical reactions, and catalysis) are reviewed. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008

Ab-initio simulations of materials using VASP: Density-functional theory and beyond.

Materials for hydrogen storage

Transparent conductors as solar energy materials: A panoramic review

https://uhra.herts.ac.uk/bitstream/handle/2299/11214/904970.pdf;sequence=2

A review of solar collectors and thermal energy storage in solar thermal applications

We give a general introduction to quantum phase transitions in strongly-correlated electron systems. These transitions which occur at zero temperature when a non-thermal parameter $g$ like pressure, chemical composition or magnetic field is tuned to a critical value are characterized by a dynamic exponent $z$ related to the energy and length scales $\Delta$ and $\xi$. Simple arguments based on an expansion to first order in the effective interaction allow to define an upper-critical dimension $D_{C}=4$ (where $D=d+z$ and $d$ is the spatial dimension) below which mean-field description is no longer valid. We emphasize the role of pertubative renormalization group (RG) approaches and self-consistent renormalized spin fluctuation (SCR-SF) theories to understand the quantum-classical crossover in the vicinity of the quantum critical point with generalization to the Kondo effect in heavy-fermion systems. Finally we quote some recent inelastic neutron scattering experiments performed on heavy-fermions which lead to unusual scaling law in $\omega /T$ for the dynamical spin susceptibility revealing critical local modes beyond the itinerant magnetism scheme and mention new attempts to describe this local quantum critical point.

https://arxiv.org/pdf/cond-mat/0102119.pdf

Quantum Phase Transitions

IN many substances, changes in chemical composition, pressure or temperature can induce metal-to-insulator transitions1. Although dramatic changes in optical and electrical properties accompany such transitions, their interpretation is often complicated by attendant changes in crystallographic structure2. Yttrium, lanthanum and the trivalent rare-earth elements form hydrides that also exhibit metal–insulator transitions3–5, but the extreme reactivity and fragility of these materials hinder experimental studies5,6. To overcome these difficulties, we have coated thin films of yttrium and lanthanum with a layer of palladium through which hydrogen can diffuse. Real-time transitions from metallic (YH2 or LaH2) to semiconducting (YH3 or LaH3) behaviour occur in these films during continuous absorption of hydrogen, accompanied by pronounced changes in their optical properties. Although the timescale on which this transition occurs is at present rather slow (a few seconds), there appears to be considerable scope for improvement through the choice of rare-earth element and by adopting electrochemical means for driving the transition. In view of the spectacular changes in optical properties—yttrium hydride, for example, changes from a shiny mirror to a yellow, transparent window—metal hydrides might find important technological applications.

Yttrium and lanthanum hydride films with switchable optical properties

Thin films of the high-temperature superconductor YBa2Cu3O7−δ exhibit both a large critical current (the superconducting current density generally lies between 1011 and 1012 A m−2 at 4.2 K in zero magnetic field) and a decrease in such currents with magnetic field that point to the importance of strong vortex pinning along extended defects1,2. But it has hitherto been unclear which types of defect—dislocations, grain boundaries, surface corrugations and anti-phase boundaries—are responsible. Here we make use of a sequential etching technique to address this question. We find that both edge and screw dislocations, which can be mapped quantitatively by this technique, are the linear defects that provide the strong pinning centres responsible for the high critical currents observed in these thin films. Moreover, we find that the superconducting current density is essentially independent of the density of linear defects at low magnetic fields. These natural linear defects, in contrast to artificially generated columnar defects, exhibit self-organized short-range order, suggesting that YBa2Cu3O7−δ thin films offer an attractive system for investigating the properties of vortex matter in a superconductor with a tailored defect structure.

The origin of high critical currents in YBa2Cu3O7-d thin films

Within a thermally activated flux-motion model we derive an exact inversion scheme which makes it possible to calculate the distribution m(${\mathrm{E}}^{\mathrm{*}}$) of activation energies ${\mathrm{E}}^{\mathrm{*}}$ for flux motion from experimental magnetic relaxation data M(t,T). The distributions determined from relaxation data for polycrystalline and single-crystalline ${\mathrm{YBa}}_{2}$${\mathrm{Cu}}_{3}$${\mathrm{O}}_{7\mathrm{\ensuremath{-}}\mathrm{\ensuremath{\delta}}}$ strongly resemble a log-normal distribution function. The results show that within this model existing data imply that structural disorder is present in both ceramic and single-crystalline samples.

/pdf/distribution-of-activation-energies-for-thermally-activated-58djtcgjnd.pdf

Distribution of activation energies for thermally activated flux motion in high-T_{c} superconductors: An inversion scheme

The critical current ${\mathit{j}}_{\mathit{c}}$ and the pinning energy ${\mathit{U}}_{\mathit{c}}$ have been determined for three types of yttrium-based superconducting films from current ${\mathit{j}}_{\mathit{s}}$ and dynamic relaxation Q=d ln${\mathit{j}}_{\mathit{s}}$/d ln(dB/dt) data by means of the generalized inversion scheme. For B2 T and T80 K the temperature dependence of ${\mathit{j}}_{\mathit{c}}$ and ${\mathit{U}}_{\mathit{c}}$ for all films is found to be in excellent agreement with a model of single vortices pinned by randomly distributed weak pinning centers via spatial fluctuations of the charge carrier mean free path. Pinning due to spatial fluctuations of ${\mathit{T}}_{\mathit{c}}$ is not observed.

Evidence for mean free path fluctuation induced pinning in yba2cu3o7 and yba2cu4o8 films

Hydrogenography is an advanced combinatorial and standard method used for the search of new hydrogen-storage materials to synthesize bulk samples and to use volumetric or gravimetric techniques to follow their hydrogenation reaction. Hydrogenography, with a straightforward optical setup, makes it possible to monitor hydrogen absorption and desorption simultaneously on thousands of samples under exactly the same experimental conditions. Hydrogenography is much more than a monitoring technique, as it also provides a high-throughput method to measure quantitatively the key thermodynamic properties of hydride formation. The continuous change of optical transmission with hydrogen concentration was used to measure the pressure-concentration isotherms and determine the enthalpy of hydride formation. Hydrogenography is valuable for the search for catalytic caplayers promoting hydrogen uptake, electrode materials for batteries, and smart coatings for adaptive solar collectors.

R.P. Griessen

Papers

Yttrium and lanthanum hydride films with switchable optical properties

The origin of high critical currents in YBa2Cu3O7-d thin films

Distribution of activation energies for thermally activated flux motion in high-T_{c} superconductors: An inversion scheme

Evidence for mean free path fluctuation induced pinning in yba2cu3o7 and yba2cu4o8 films

Hydrogenography: An Optical Combinatorial Method To Find New Light‐Weight Hydrogen‐Storage Materials