Related papers: Lattice-mediated bulk flexoelectricity from first …
Real-world solids, such as rocks, soft tissues, and engineering materials, are often under some form of stress. Most real materials are also, to some degree, anisotropic due to their microstructure, a characteristic often called the…
Thermal lattice expansion of the Invar Fe65Ni35 alloy is investigated in first-principles calculations using the spin-wave method, which is generalized here for the ferromagnetic state with short range order. It is shown that magnetic…
We start from the polynomic interatomic potentials introduced by Wojde{\l} et al. [J. Phys. Condens. Matt. 25, 305401(2013)] and take advantage of one of their key features -- namely, the linear dependence of the energy on the potential's…
We present a first-principles study of the relationship between stress, temperature and electronic properties in piezoelectric ZnO. Our method is a plane wave pseudopotential implementation of density functional theory and density…
We present a simple methodology to compute the spontaneous volume magnetostriction with first-principles calculations on the basis of the magnetoelastic energy. This method makes use of deformations of the unit cell only at the…
Static flexoelectric effect in a finite sample of a solid is addressed in terms of phenomenological theory for the case of a thin plate subjected to bending. It has been shown that despite an explicit asymmetry inherent to the bulk…
Computational studies of the thermodynamic properties of materials at the mesoscopic and macroscopic scales -- involving lengths and times of at least $\mu$m and $\mu$s, respectively -- rely on a coarse-graining approximation such that only…
To study temperature dependent elastic constants, a new computational method is proposed by combining continuum elasticity theory and first principles calculations. A Gibbs free energy function with one variable with respect to strain at…
We calculate from first principles the nonlinear piezoelectric response of ferroelectric PbTiO3 for the case of a polarization-enhancing electric field applied along the tetragonal axis. We focus mainly on the case of fixed in-plane lattice…
On the basis of the general nonlinear theory of a hyperelastic material with initial stress, initially without consideration of the origin of the initial stress, we determine explicit expressions for the stress-dependent tensor of…
We show that a lattice mode of arbitrary symmetry induces a well-defined macroscopic polarization at first order in the momentum and second order in the amplitude. We identify a symmetric flexoelectric-like contribution, which is sensitive…
The exchange-driven contribution to the magnetoelectric susceptibility $\hat\alpha$ is formulated using a microscopic model Hamiltonian coupling the spin degrees of freedom to lattice displacements and electric field, which may be…
Within the context of first principles techniques we present a theoretical and computational framework to quickly determine, at finite momentum, the self-consistent (longitudinal) charge response to an external perturbation, that enters the…
Third-order elasticity (TOE) theory is predictive of strain-induced changes in second-order elastic coefficients (SOECs) and can model elastic wave propagation in stressed media. Although third-order elastic tensors have been determined…
The accurate determination of the elastic properties is non-trivial for metallic foils. The measured elastic modulus is often described in literature as significantly smaller than the respective modulus of the bulk counterparts. This paper…
Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
This work develops a procedure to find classes of Lagrangian densities that describe generalizations of the Abelian Maxwell-Higgs, the Chern-Simons-Higgs and the Maxwell-Chern-Simons-Higgs models. The investigation focuses on the…
Building on recent developments in electronic-structure methods, we define and calculate the flexoelectric response of two-dimensional (2D) materials fully from first principles. In particular, we show that the open-circuit voltage response…
We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory and temperature-dependent phonon frequencies can be…