BerryPI: A software for studying polarization of crystalline solids with WIEN2k density functional all-electron package

Ahmed, S.; Kivinen, Jonathan Lawrence; Zaporzan, Benjamin; Curiel, Laura; Pichardo, Samuel; Rubel, Oleg

doi:10.1016/j.cpc.2012.10.028

Cited by 54 publications

(26 citation statements)

References 24 publications

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“…The piezoelectric coefficient 'P' is calculated by el ion P P P , here ion P is the polarization due to ionic displacement and el P is the electronic polarization. The complete equation of total polarization is given as [17] (1) is performed over the Brillouin zone (BZ) and the integrand is closely related to the geometrical phase change [18]. The piezoelectric constant is calculated as…”

Section: Resultsmentioning

confidence: 99%

Electronic and Piezoelectric properties of half-Heusler compounds: A first principles study

P.¹,

Sandeep

Shankar

et al. 2016

J. Phys.: Conf. Ser.

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Abstract.We have investigated the semiconducting and piezoelectric properties of bulk MNiSn (M=Ti, Zr, Hf) type a half-Heusler compound with cubic F-43m symmetry by means of density functional theory (DFT). For electron exchange correlation a generalized gradient approximation (GGA) was used. Special attention was paid to establish a most favourble ground state configuration on magnetic as well as non-magnetic ordering. With fully optimized structure the electronic and ferroelectric calculation was performed. The formation of band gap was discussed on the basis of d-d orbital hybridization. Further we have calculated the spontaneous polarization by means of structural deformation.

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Section: Resultsmentioning

confidence: 99%

Electronic and Piezoelectric properties of half-Heusler compounds: A first principles study

P.¹,

Sandeep

Shankar

et al. 2016

J. Phys.: Conf. Ser.

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“…where 0 is the unit cell volume and ∂P β is the change in polarization in direction β due to the small displacement ∂r ν,α of the atom ν in the direction α from its equilibrium position. Using the software package BERRYPI [55], which is included in WIEN2K, we can compute the polarization in RbCaF 3 .…”

Section: Born Effective Chargesmentioning

confidence: 99%

DFT study of the electronic properties and the cubic to tetragonal phase transition in RbCaF3

Ehsan

Tröster

Tran

et al. 2018

Phys. Rev. Materials

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The structural, elastic, vibrational, and electronic properties of RbCaF 3 in the cubic and low-temperature tetragonal phases have been studied at the ab initio level with density functional theory. Using various exchange-correlation functionals of the generalized gradient approximation for structural properties like the CaF 6 octahedron rotational angle or ratio c/a of the tetragonal lattice constants, it is found that the best agreement with experiment is obtained with the PBEsol and Wu and Cohen (WC) functionals. The fundamental band gap is calculated to be direct and indirect in the tetragonal and cubic phases, respectively. The relation between the cubic and tetragonal phases is studied by monitoring the cubic zone boundary soft mode phonon R 15 as well as the c/a ratio and tilt angle. The results for the Born effective charge tensors are also reported in order to study the effect of the long-range Coulomb interactions. We also investigated the corresponding pressure driven phase transition at T = 0 K, which we observe to be of second order in contrast to the first-order character experimentally detected for the structurally similar high pressure transition at ambient temperature. Based on recently developed finite strain Landau theory, we offer a possible explanation for this peculiar change of character.

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“…Polarization properties were calculated based on the modern theory of polarization [20] in the framework of Berry phase approach [39]. This capability is implemented in a BerryPI package [40] for WIEN2k used in conjunction with a WIEN2WANNIER package [41].…”

Section: Acknowledgmentsmentioning

confidence: 99%

Marble game with optimal ferroelectric switching

Cole¹,

Ahmed²,

Curiel³

et al. 2014

J. Phys.: Condens. Matter

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A low coercivity and, consequently, low hysteresis loss are desired properties for ferroelectric materials used in high-power and high-frequency actuators. The coercive field required for the onset of ferroelectric switching is shown to develop a strong directional anisotropy due to peculiarities of an energy surface associated with the polarization rotation. It is found that the ferroelectric anisotropy exhibits 'hard' and 'easy' switching axes similar to magnetic materials. The hard axis corresponds to 180° polarization reversal, whereas the easy axis favors 90° switching. Our results suggest that the intrinsic low coercivity and the full polarization reversal may not be achieved at the same time under uniaxial excitation. A rotating electric field excitation is proposed in order to circumvent this limitation and to guide the polarization switching along a curved path.

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BerryPI: A software for studying polarization of crystalline solids with WIEN2k density functional all-electron package

Cited by 54 publications

References 24 publications

Electronic and Piezoelectric properties of half-Heusler compounds: A first principles study

Electronic and Piezoelectric properties of half-Heusler compounds: A first principles study

DFT study of the electronic properties and the cubic to tetragonal phase transition in RbCaF3

Marble game with optimal ferroelectric switching

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