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Register a new userSemilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
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Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to rather fast calculations, however the accuracy depends crucially on the chosen approximation for the exchange and correlation (xc) functional $E_{text{xc}}$ and/or potential $v_{text{xc}}$. Here, an overview of xc methods to calculate the electronic band structure is given, with the focus on the so-called semilocal methods that are the fastest in KS-DFT and allow to treat systems containing up to thousands of atoms. Among them, there is the modified Becke-Johnson potential that is widely used to calculate the fundamental band gap of semiconductors and insulators. The accuracy for other properties like the magnetic moment or the electron density, that are also determined directly by $v_{text{xc}}$, is also discussed.
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Solar energy is anticipated to be the most viable source of sustainable green energy. Perovskites have gained significant research attention in recent years as a solar energy harvesting material due to their desirable photovoltaic enabling properties. The potential strategies for a more effective use of these materials can involve multiple energy conversion mechanisms through a single device or employing materials where a solar or thermal input provides multiple electrical outputs to enhance the overall energy harvesting capability. In this context, the present review focuses on perovskites, including both organic halide perovskites and inorganic oxide perovskites, due to their proven properties as photovoltaic materials and their intriguing potential for additional functionality, such as ferroelectricity. Ferroelectrics are a special class of perovskites that have been studied in detail for photoferroic, pyroelectric and thermoelectric effects and energy storage, which we briefly review here. Furthermore, the possibilities of simultaneously tuning these mechanisms in perovskite materials for multiple energy conversion mechanisms and storage for ultra-high density capacitor and battery applications is also examined in order to attain a better understanding and to present novel opportunities. An understanding of all these mechanisms and device prospects will inspire and inform the selection of appropriate materials and potential novel designs so that the available solar and thermal resource could be utilized in a more effective manner. This review will not only help in selecting an appropriate material from the existing pool of perovskite materials, but will also provide an outlook and assistance to researchers in developing new material systems.
Aiming to remedy the incorrect asymptotic behavior of conventional semilocal exchange-correlation (XC) density functionals for finite systems, we propose an asymptotic correction scheme, wherein an exchange density functional whose functional derivative has the correct (-1/r) asymptote can be directly added to any semilocal density functional. In contrast to semilocal approximations, our resulting exchange kernel in reciprocal space exhibits the desirable singularity of the type O(-1/q^2) as q -> 0, which is a necessary feature for describing the excitonic effects in non-metallic solids. By applying this scheme to a popular semilocal density functional, PBE [J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)], the predictions of the properties that are sensitive to the asymptote are significantly improved, while the predictions of the properties that are insensitive to the asymptote remain essentially the same as PBE. Relative to the popular model XC potential scheme, our scheme is significantly superior for ground-state energies and related properties. In addition, without loss of accuracy, two closely related schemes are developed for the efficient treatment of large systems.
We review the anomalous behavior of solid He-4 at low temperatures with particular attention to the role of structural defects present in solid. The discussion centers around the possible role of two level systems and structural glassy components for inducing the observed anomalies. We propose that the origin of glassy behavior is due to the dynamics of defects like dislocations formed in He-4. Within the developed framework of glassy components in a solid, we give a summary of the results and predictions for the effects that cover the mechanical, thermodynamic, viscoelastic, and electro-elastic contributions of the glassy response of solid He-4. Our proposed glass model for solid He-4 has several implications: (1) The anomalous properties of He-4 can be accounted for by allowing defects to freeze out at lowest temperatures. The dynamics of solid He-4 is governed by glasslike (glassy) relaxation processes and the distribution of relaxation times varies significantly between different torsional oscillator, shear modulus, and dielectric function experiments. (2) Any defect freeze-out will be accompanied by thermodynamic signatures consistent with entropy contributions from defects. It follows that such entropy contribution is much smaller than the required superfluid fraction, yet it is sufficient to account for excess entropy at lowest temperatures. (3) We predict a Cole-Cole type relation between the real and imaginary part of the response functions for rotational and planar shear that is occurring due to the dynamics of defects. Similar results apply for other response functions. (4) Using the framework of glassy dynamics, we predict low-frequency yet to be measured electro-elastic features in defect rich He-4 crystals. These predictions allow one to directly test the ideas and very presence of glassy contributions in He-4.
Electrically induced ionic motion offers a new way to realize voltage-controlled magnetism, opening the door to a new generation of logic, sensor, and data storage technologies. Here, we demonstrate an effective approach to magneto-ionically and electrically tune exchange bias in Gd/Ni$_{1-x}$Co$_{x}$O thin films (x=0.50, 0.67), where neither of the layers alone is ferromagnetic at room temperature. The Gd capping layer deposited onto antiferromagnetic Ni$_{1-x}$Co$_{x}$O initiates a solid-state redox reaction that reduces an interfacial region of the oxide to ferromagnetic NiCo. Exchange bias is established after field cooling, which can be enhanced by up to 35% after a voltage conditioning and subsequently reset with a second field cooling. These effects are caused by the presence of an interfacial ferromagnetic NiCo layer, which further alloys with the Gd layer upon field cooling and voltage application, as confirmed by electron microscopy and polarized neutron reflectometry studies. These results highlight the viability of the solid-state magneto-ionic approach to achieve electric control of exchange bias, with potentials for energy-efficient magneto-ionic devices.
Kinetic energy (KE) approximations are key elements in orbital-free density functional theory. To date, the use of non-local functionals, possibly employing system dependent parameters, has been considered mandatory in order to obtain satisfactory accuracy for different solid-state systems, whereas semilocal approximations are generally regarded as unfit to this aim. Here, we show that instead properly constructed semilocal approximations, the Pauli-Gaussian (PG) KE functionals, especially at the Laplacian-level of theory, can indeed achieve similar accuracy as non-local functionals and can be accurate for both metals and semiconductors, without the need of system-dependent parameters.
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