Density Functional Perturbation Theory to Predict Piezoelectric Properties

Abstract

Among the various computational methods in materials science, only first-principles calculation based on the density functional theory has predictability for unknown material. Especially, density functional perturbation theory (DFPT) can effectively calculate the second derivative of the total energy with respect to the atomic displacement. By using DFPT method, we can predict piezoelectric constants, dielectric constants, elastic constants, and phonon dispersion relationship of any given crystal structure. Recently, we established the computational technique to decompose piezoelectric constants into each atomic contribution, which enable us to gain deeper insights to understand the piezoelectricity of material. Therefore, in this chapter, we will introduce the computational framework to predict piezoelectric properties of polar material by means of DFPT and details of decomposition technique of piezoelectric constants. Then, we will show some case studies to predict and discover new piezoelectric material.

A room-temperature moisture-stabilized metal-free energetic ferroelectric material for piezoelectric generation

“…In detail, since non-polar NH 4 + and ClO 4 À of RTP are perfectly symmetrically aligned along the a, b, and c axes, the centers of positive and negative charges remain aligned when stress is applied, whereas the methyl group and the non-centrosymmetric arrangement of Hmdabco 2+ cations allow the perturbation of the external strain to easily split the centers of the positive and negative charges, producing a net dipole moment along the b-axis direction and generating a noticeable d 34 . 16,20,21 The shear piezoelectric effects enable DAP-M4 to be a promising piezoelectric crystal to be assembled cooperatively with other materials for mechanical/electronic transformation in a power generation device. 61 To demonstrate the potential piezoelectric generation applications for DAP-M4, a DAP-M4/TPU composite film (shown in Fig.…”

“…1,[11][12][13] For a given molecule-based piezoelectric, it is currently possible to predict its mechanical and piezoelectric properties using firstprinciples calculations of density functional theory (DFT) and density functional perturbation theory (DFPT), respectively. [14][15][16][17][18][19][20][21][22][23][24][25][26][27] Recently, these calculations have greatly improved the understanding of the origin of crystal mechanics and piezoelectricity for several piezoelectrics, such as (R-/S-(N-methylbenzylaminium))PbBr 3 , (Hmdabco)(NH 4 )X 3 (Hmdabco 2+ = 1-methyl-1,4-diazabicyclo-[2.2.2]octane-1,4-diium, X = Cl, Br, or I), and (benzyltrimethylammonium) 2 CoBr 4 . 19,20,25,26 Moreover, with the advantage of lower manufacturing costs when compared with conventional inorganic piezoelectric crystals, several molecule-based piezoelectric crystals have been assembled into piezoelectric generation devices for harvesting environmental vibrational energy to meet the requirements for self-energy supply in low-power devices.…”

Crystal-Plane Controlled Spontaneous Polarization of Inorganic Perovskite toward Boosting Triboelectric Surface Charge Density

“…The dipole moment is none-zero, so the spontaneous polarization is generated macroscopically. The polarization direction of the orthorhombic perovskite is [110], , thus the preferred growth of the (110) crystal plane leads to the enhanced spontaneous polarization of the crystal. To this end, berry phase method was performed to calculate the spontaneous polarizability of CsPbBr 3 and CsPbCl 3 conducted on Quantum Espresso package .…”

“…It is reported that the enhanced polarization will induce a higher built-in electric filed thus facilitating the triboelectrification charge density generation because the direction of the polarization field hinders the recombination of charges from the surface of the perovskite to the FTO . The preferred direction of the spontaneous polarization for orthorhombic phase is [110]; , hence the crystal polarization can be improved by enhancing the ratio of (110) crystal plane. However, CsPbBr 3 perovskite tends to retain (100) crystal plane and the chloride-derived perovskite has a preferred [110] grains orientation parallel to the substrate. , Thus, investigations of the preferred orientations for CsPbCl 3 film crystal planes can benefit the durability and storing capacity of surface charges.…”

Theoretical design and discovery of two‐dimensional materials for next‐generation flexible piezotronics and energy conversion

“…Piezoelectric constant for a material that has undergone deformation by mechanical strain expressed in Equation ( 1) can be expanded in two terms: clamped-ion and internal-strain tensor, namely electronic and ionic contributions to the total piezoelectric stress tensor. Clamped ion is a frozen term where the positions of atoms are clamped (fixed) under the applied strain, while internal strain term involves the displacement in ionic positions under the effect of strain [44,45].…”