Related papers: Lattice-mediated bulk flexoelectricity from first …

Computing the temperature and stress dependence of the full elastic constant tensor from first-principles in non-cubic materials remains a challenging problem. Here we circumvent the aforementioned challenge via the generalized…

This paper develops the equilibrium equations describing the flexoelectric effect in soft dielectrics under large deformations. Previous works have developed related theories using a flexoelectric coupling tensor of mixed material-spatial…

Upon application of a uniform strain, internal sub-lattice shifts within the unit cell of a non-centrosymmetric dielectric crystal result in the appearance of a net dipole moment: a phenomenon well known as piezoelectricity. A macroscopic…

First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…

Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…

We present a first-principles method based on density functional theory and many-body perturbation theory for computing spin excitations in magnetic systems with noncollinear spin textures. Traditionally, the study of magnetic excitations…

Interest in first-principles calculations within the multiferroic community has been rapidly on the rise over the last decade. Initially considered as a powerful support to explain experimentally observed behaviours, the trend has evolved…

In this work we present a new method for the calculation of the electrostrictive properties of materials using density functional theory. The method relies on the thermodynamical equivalence, in a dielectric, of the quadratic mechanical…

We present a first-principles theory for plug-free dense granular flow. This is done by coarse-graining directly the microscopic dynamics and deriving an explicit relation between the macroscopic stress and strain rate tensors. The newly…

We study vortices in generalized Maxwell-Higgs models, with the inclusion of a quadratic kinetic term with the covariant derivative of the scalar field in the Lagrangian density. We discuss the stressless condition and show that the…

Dynamic models, particularly rate-dependent models, have proven effective in capturing the key phenomenological features of frictional processes, whilst also possessing important mathematical properties that facilitate the design of control…

This work studies the constitutive response of two- and three-dimensional lattice materials subject to isotropic prestress. The unit cell of the examined lattices is formed by an arbitrary number of junctions attached to a junction.…

We introduce and analyze a new mixed finite element method with reduced symmetry for the standard linear model in viscoelasticity. Following a previous approach employed for linear elastodynamics, the present problem is formulated as a…

Partial complementary energy densities are introduced through partial Legendre transforms from the strain energy density of linear elasticity. They have mixed components of the strain and stress tensors. Mixed variational principles based…

A first-principles method, based on density functional perturbation theory, is presented for computing the leading order tunability of high-dielectric-constant materials.

We consider a first order formulation of relativistic fluids with bulk viscosity based on a stress-energy tensor introduced by Lichnerowicz. Choosing a barotropic equation of state, we show that this theory satisfies basic physical…

A theoretical study of the band gap reduction under tensile stress is performed and validated through experimental measurements. First-principles calculations based on density functional theory (DFT) are performed for uniaxial stress…

Jahn-Teller (JT) systems with strong and intermediate vibronic coupling are described in terms of local JT active vibrational modes. In JT crystals, the elastic interaction of these modes at different JT centers plays a crucial role, for…

A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly…

Flexoelectricity, a coupling between strain gradients and electric polarization, has attracted significant interest due to its critical role in enhanced effects at small scales and its applicability across a diverse range of materials.…