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Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory
The methods of density-functional perturbation theory may be used to calculate various physical response properties of insulating crystals including elastic, dielectric, Born charge, and
Importance of second-order piezoelectric effects in zinc-blende semiconductors.
The piezoelectric field turns out to be a rare example of a physical quantity for which the first-order and second-order contributions are of comparable magnitude.
Effects of Linear and Nonlinear Piezoelectricity on the Electronic Properties of InAs/GaAs Quantum Dots
The existence of enormous strain fields in self-assembled quantum dots has led to the expectation of dramatic effects of piezoelectricity. However, only linear piezoelectric tensors were used in all
Electronic structure and bonding properties of cobalt oxide in the spinel structure
The spinel cobalt oxide Co${}_{3}$O${}_{4}$ is a magnetic semiconductor containing cobalt ions in Co${}^{2+}$ and Co${}^{3+}$ oxidation states. We have studied the electronic, magnetic, and bonding
Ab initio theory and modeling of water
Molecular simulations with a recently proposed nonempirical quantum mechanical approach (the SCAN density functional) yield an excellent description of the structural, electronic, and dynamic properties of liquid water.
Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA
Originating from a broken spatial inversion symmetry, ferroelectricity is a functionality of materials with an electric dipole that can be switched by external electric fields. Spontaneous
Metric tensor formulation of strain in density-functional perturbation theory
The direct calculation of the elastic and piezoelectric tensors of solids can be accomplished by treating homogeneous strain within the framework of density-functional perturbation theory. By
Theory of hypothetical ferroelectric superlattices incorporating head-to-head and tail-to-tail 180° domain walls
While electrical compatibility constraints normally prevent head-to-head (HH) and tail-to-tail (TT) domain walls from forming in ferroelectric materials, we propose that such domain walls could be
The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water.
This work found that the collective inclusion of Exx and vdW as resulting from a large-scale AIMD simulation of (H2O)128 significantly softens the structure of ambient liquid water and yields an oxygen-oxygen structure factor, SOO(Q), and corresponding oxygen- oxygengen radial distribution function, gOO(r), that are now in quantitative agreement with the best available experimental data.
Order-N implementation of exact exchange in extended insulating systems
Exact (Hartree Fock) exchange is needed to overcome some of the limitations of local and semilocal approximations of density functional theory (DFT). So far, however, computational cost has limited