Incipient multiferroicity in 
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 fluoroperovskite 
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Dubrovin, R. M.; Alyabyeva, Liudmila; Siverin, N. V.; Gorshunov, B. P.; Новикова, Н. Н.; Болдырев, К. Н.; Pisarev, R. V.

doi:10.1103/physrevb.101.180403

Cited by 14 publications

(10 citation statements)

References 59 publications

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“…It is worth noting that the ferroelectric instability in fluoroperovskites originates from geometric ionic size effects without noticeable hybridization, which plays a crucial role in the oxide perovskites [20]. The latter prediction was experimentally corroborated and it has been observed that the bulk crystal of the orthorhombic fluoroperovskite NaMnF 3 , with the lowest tolerance factor t = 0.78, is an incipient multiferroic in which incipient ferroelectricity coexists and even interacts with antiferromagnetic ordering below the Néel temperature T N = 66 K [23]. Furthermore, it was shown that the strained thin film of NaMnF 3 is ferroelectric already at room temperature [24; 25].…”

Section: Introductionmentioning

confidence: 82%

Incipient geometric lattice instability of cubic fluoroperovskites

Dubrovin,

Garcia-Castro,

Siverin

et al. 2021

Preprint

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Inorganic metal halide perovskites are promising materials for next-generation technologies due to plethora of unique physical properties, many of which cannot be observed in the oxide perovskites. On the other hand, the search for ferroelectricity and multiferroicity in lead-free inorganic halide perovskites remains a challenging research topic. Here, we experimentally show that cubic fluoroperovskites exhibit proximity to incipient ferroelectrics, which manifested in the softening of the low-frequency polar phonons in the Brillouin zone center at cooling. Furthermore, we reveal the coupling between harmonic and anharmonic force constants of the softening phonons and their correlation with the perovskite tolerance factor. Next, using first-principles calculations, we examine the lattice dynamics of the cubic fluoroperovskites and disclose the incipient lattice instability at which the harmonic force constants of low-lying phonons tend to decrease with a reduction of tolerance factor at all high-symmetry points of the Brillouin zone. The correlations with the tolerance factor indicate the geometric origin of observed incipient lattice instability in the cubic fluoroperovskites caused by the steric effect due to the volume filling of the unit cell by different radius ions. These results provide insights into the lattice dynamics and potential ferroelectric properties of inorganic lead-free metal halide perovskites, relevant to further design and synthesis of new multifunctional materials.

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Section: Introductionmentioning

confidence: 82%

Incipient geometric lattice instability of cubic fluoroperovskites

Dubrovin,

Garcia-Castro,

Siverin

et al. 2021

Preprint

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“…Fluoroperovskites have received a lot of interest recently due to its usage in a variety of industries, including semiconductor production, scintillation materials, radiation dosimeters and lenses in optical lithography [ 1 , 2 , 3 ]. Experimentally and computationally by a various authors have been intensively researched on Fluoroperovskites compounds [ 4 , 5 , 6 , 7 ] due to their vast range of application.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Investigations into the Different Properties of Al-Based Fluoroperovskite AlMF3 (M = Cr, B) Compounds by the TB-MBJ Potential Method

et al. 2022

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Al-based fluoroperovskites compounds AlMF3 (M = Cr, B) are investigated computationally and calculated their elastic, structural, optical, and electrical properties in this study utilising TB-MBJ potential (also GGA+U for AlCrF3) approximations, according to the Birch Murnaghan Equation curve and tolerance factor, these material are structurally cubic and stable. The IRelast algorithm is used to forecast elastic properties, and the outputs show that these compound are mechanically stable, anisotropic and ductile. AlBF3 has a metallic nature and overlapping states, while AlCrF3 have a narrow indirect band gap at (X-M) points of symmetry, with band gaps of 0.71 eV for AlCrF3 and zero eV for AlBF3. The partial and total density of states are being used to determine the influences of different basic states to the conduction and valence bands (TDOS & PDOS). Investigation of Optical properties shows that these compounds have low refractive index and high absorption coefficient, conductivity, reflective coefficient at high energy ranges. Owing to the indirect band gap, the applications of these compounds are deemed in conducting industries. Here we are using these compounds for first time and are examined using the computational method, which delivers a complete view into the different properties.

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“…Despite the variety of currently known magnetoelectric materials, perovskite-like structures remain the most researched MFs compounds. The family of perovskites stands out for its diversity due to the intrinsic instability of the cubic parent perovskite phase [2]. Crystallographic distortions owing to the substitution of various cations at A and B positions can lead to the emergence of ferroelectric and MF properties due to the hybridization of ion orbitals, tilt of oxygen octahedra (BO 6 ), doping of various cations, and other factors [3].…”

Section: Introductionmentioning

confidence: 99%

Symmetry Analysis of Magnetoelectric Effects in Perovskite-Based Multiferroics

Gareeva

Zvezdin

et al. 2022

Materials

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In this article, we performed symmetry analysis of perovskite-based multiferroics: bismuth ferrite (BiFeO3)-like, orthochromites (RCrO3), and Ruddlesden–Popper perovskites (Ca3Mn2O7-like), being the typical representatives of multiferroics of the trigonal, orthorhombic, and tetragonal crystal families, and we explored the effect of crystallographic distortions on magnetoelectric properties. We determined the principal order parameters for each of the considered structures and obtained their invariant combinations consistent with the particular symmetry. This approach allowed us to analyze the features of the magnetoelectric effect observed during structural phase transitions in BixR1−xFeO3 compounds and to show that the rare-earth sublattice has an impact on the linear magnetoelectric effect allowed by the symmetry of the new structure. It was shown that the magnetoelectric properties of orthochromites are attributed to the couplings between the magnetic and electric dipole moments arising near Cr3+ ions due to distortions linked with rotations and deformations of the CrO6 octahedra. For the first time, such a symmetry consideration was implemented in the analysis of the Ruddlesden–Popper structures, which demonstrates the possibility of realizing the magnetoelectric effect in the Ruddlesden–Popper phases containing magnetically active cations, and allows the estimation of the conditions required for its optimization.

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Incipient multiferroicity in Pnma fluoroperovskite NaMnF3

Cited by 14 publications

References 59 publications

Incipient geometric lattice instability of cubic fluoroperovskites

Incipient geometric lattice instability of cubic fluoroperovskites

Theoretical Investigations into the Different Properties of Al-Based Fluoroperovskite AlMF3 (M = Cr, B) Compounds by the TB-MBJ Potential Method

Symmetry Analysis of Magnetoelectric Effects in Perovskite-Based Multiferroics

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