Abstract

We present a formulation that is efficient and accurate for calculating the elastic and bending rigidity tensors of crystalline solids, leveraging interatomic force constants and long-wavelength perturbation theory. In the long-wavelength limit, lattice vibrations induce macroscopic electric fields which couple with elastic waves, requiring a separate treatment of long-range electrostatic interactions to obtain elastic properties under the appropriate electrical boundary conditions. A cluster expansion of the charge density response and dielectric screening function is developed to extract multipole and dielectric tensors of arbitrarily high order. Implemented in a first-principles framework, the method is validated extensively on silicon, NaCl, GaAs, rhombohedral BaTiO3, graphene, hexagonal BN, MoS2, and InSe, showing good to excellent agreement with existing theoretical approaches and experimental measurements.

Abstract

We present a formulation that is efficient and accurate for calculating the elastic and bending rigidity tensors of crystalline solids, leveraging interatomic force constants and long-wavelength perturbation theory. In the long-wavelength limit, lattice vibrations induce macroscopic electric fields which couple with elastic waves, requiring a separate treatment of long-range electrostatic interactions to obtain elastic properties under the appropriate electrical boundary conditions. A cluster expansion of the charge density response and dielectric screening function is developed to extract multipole and dielectric tensors of arbitrarily high order. Implemented in a first-principles framework, the method is validated extensively on silicon, NaCl, GaAs, rhombohedral BaTiO3, graphene, hexagonal BN, MoS2, and InSe, showing good to excellent agreement with existing theoretical approaches and experimental measurements.

Abstract

We present a formulation that is efficient and accurate for calculating the elastic and bending rigidity tensors of crystalline solids, leveraging interatomic force constants and long-wavelength perturbation theory. In the long-wavelength limit, lattice vibrations induce macroscopic electric fields which couple with elastic waves, requiring a separate treatment of long-range electrostatic interactions to obtain elastic properties under the appropriate electrical boundary conditions. A cluster expansion of the charge density response and dielectric screening function is developed to extract multipole and dielectric tensors of arbitrarily high order. Implemented in a first-principles framework, the method is validated extensively on silicon, NaCl, GaAs, rhombohedral BaTiO3, graphene, hexagonal BN, MoS2, and InSe, showing good to excellent agreement with existing theoretical approaches and experimental measurements.

Abstract

We present a formulation that is efficient and accurate for calculating the elastic and bending rigidity tensors of crystalline solids, leveraging interatomic force constants and long-wavelength perturbation theory. In the long-wavelength limit, lattice vibrations induce macroscopic electric fields which couple with elastic waves, requiring a separate treatment of long-range electrostatic interactions to obtain elastic properties under the appropriate electrical boundary conditions. A cluster expansion of the charge density response and dielectric screening function is developed to extract multipole and dielectric tensors of arbitrarily high order. Implemented in a first-principles framework, the method is validated extensively on silicon, NaCl, GaAs, rhombohedral BaTiO3, graphene, hexagonal BN, MoS2, and InSe, showing good to excellent agreement with existing theoretical approaches and experimental measurements.