Manifestation of the ferroelastoelectric phase transition in the absorption spectra of (NH4)2CuCl4×2Н2О crystals

Kapustianyk, V.; Semak, S.; Chornii, Yu.; Bovgyra, O. V.; Kovalenko, Mariya

doi:10.1016/j.physb.2022.413929

Cited by 6 publications

(1 citation statement)

References 32 publications

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“…To accurately describe the electronic structure of the 0.75PMN-0.25PT solid solution, the Hubbard 𝑈 correction method for the GGA(PBEsol) approximation was additionally used. This method is effectively used to describe the electronic structure of various systems of different dimensions [23][24][25][26].…”

Section: Model and Methodsmentioning

confidence: 99%

FIRST-PRINCIPLE MODELING OF STRUCTURAL, ELECTRONIC, AND OPTICAL PROPERTIES OF CH3NH3PbBr3

Kozachenko¹,

Bovgyra²,

Kovalenko³

et al. 2022

ELIT

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Електроніка та інформаційні технології. 2022. Випуск 18 77 perovskites showed a similar DOS distributions, which may be divided by three regions. The first region is formed by the methylammonium ion p-states, which forms narrow bands located deep about at −8eV. The second region at −6.0 -0 eV within the valence band complex, characterizes with the largest contribution being observed from hybrid Br p-orbitals and Pb s-orbitals. The third region is placed from 2.44 to 7.0 eV for cubic, from 2.24 to 6.9 eV for tetragonal, and from 2.35 to 6.3 eV for orthorhombic phases, respectively. The conduction band minimum is mainly formed by hybridized states of the Pb p-orbitals and a small contribution of Br p-orbitals.Calculations of the values of the effective masses in the three main directions for all crystalline phases were also carried out. The optical properties show that the CH3NH3PbBr3 perovskite has a good ability for photon absorption and demonstrates the possibility of its use in a wide temperature range.

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Section: Model and Methodsmentioning

confidence: 99%

FIRST-PRINCIPLE MODELING OF STRUCTURAL, ELECTRONIC, AND OPTICAL PROPERTIES OF CH3NH3PbBr3

Kozachenko¹,

Bovgyra²,

Kovalenko³

et al. 2022

ELIT

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Ferroelectric/Ferroelastoelectric Materials

Baslayici,

Bugdayci

2024

Ferroic Materials‐Based Technologies

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Spontaneous piezoeletric effect as evidence of ferroelastoelectricity in guanidine zinc sulfate crystal

Tylczyński,

Wiesner,

Czapla

et al. 2024

Sci Rep

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The crystal of [C(NH 2 ) 3 ] 2 Zn(SO 4 ) 2 guanidine zinc sulfate was grown and its structure, dilatometric, dielectric, elastic and piezoelectric properties were studied in a broad temperature range, covering the phase transition point. The crystal undergoes a continuous phase transition at 178 K from the room temperature tetragonal phase with a space group to the tetragonal low temperature phase with a space group . The structural X-ray studies allowed proposing molecular mechanism associated with the rearrangement in the configuration of N–H⋯O hydrogen bonds and reorientation of guanidine cations in the structure, leading to a change in the symmetry of the low temperature phase. Results of thermal expansion and dielectric studies are typical of a structural nonferroelectric continuous transition. Also measurement of piezoelectric and elastic properties revealed small anomalies at 178 K. Below the transition temperature, a new piezoelectric component, that is a ferroelastoelectric macroscopic order parameter, was found.

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Manifestation of the ferroelastoelectric phase transition in the absorption spectra of (NH4)2CuCl4×2Н2О crystals

Cited by 6 publications

References 32 publications

FIRST-PRINCIPLE MODELING OF STRUCTURAL, ELECTRONIC, AND OPTICAL PROPERTIES OF CH3NH3PbBr3

FIRST-PRINCIPLE MODELING OF STRUCTURAL, ELECTRONIC, AND OPTICAL PROPERTIES OF CH3NH3PbBr3

Ferroelectric/Ferroelastoelectric Materials

Spontaneous piezoeletric effect as evidence of ferroelastoelectricity in guanidine zinc sulfate crystal

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