Predicted properties of NaCaF[sub 3]

Boyer, L. L.; Mehl, M. J.; Mei, Wai Ning; Duan, Chun‐Gang; Flocken, J. W.; Guenther, R. A.; Hardy, J. R.; Stokes, Harold T.; Edwardson, P. J.

doi:10.1063/1.1324475

Cited by 5 publications

(4 citation statements)

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“…Furthermore, the lattice constants for NaMgF 3 , KMgF 3 , NaCaF 3 and KCaF 3 compounds with the same group and similar structure of cubic XBeF 3 (X = Na, K) were also calculated, as shown in table 2. It can be seen from table 2 that the calculated results are in good agreement with the experimental values [34][35][36][37][38][39], which further confirms the accuracy of the calculated results.…”

Section: Structural and Elastic Propertiessupporting

confidence: 79%

First-principles investigation of the ultra-wide band gap halides perovskite XBeF₃ (X = Na, K) with pressure effects

Song,

Chen,

Chen

et al. 2023

Phys. Scr.

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Based on the first-principles and quasi-harmonic Debye model, the structure, electronic, optical and thermodynamic properties of XBeF3 (X=Na, K) crystals at 0 ~ 30 GPa are systematically investigated for the first time. The lattice constant, elastic constants, and bulk modulus of NaBeF3 and KBeF3 crystals are calculated under zero temperature and zero pressure, which are consistent with the literature values. The studies of electronic properties show that the ultra-wide band gaps of NaBeF3 and KBeF3 crystals at 0 GPa are 7.096 eV and 7.720 eV, respectively. Their band gaps increase with increasing pressure, while their type is indirect without the influence of pressure. Besides, the band structure of XBeF3 crystal at 0 ~ 30 GPa is calculated by HSE06 functional. The variation of the XBeF3 band gap calculated by the HSE06 function with pressure is consistent with the trend of GGA functional. Additionally, the optical properties including reflectivity, absorption coefficient, complex refractive index, dielectric function and conductivity of NaBeF3 and KBeF3 crystals from 0 to 30 GPa have been comprehensively investigated. Using the quasi-harmonic Debye model, the relative volume, expansion coefficient, Debye temperature and heat capacity effect with pressures and temperatures of NaBeF3 and KBeF3 at 0 ~ 30 GPa are also researched. The Debye temperatures of NaBeF3 and KBeF3 at 300 K are calculated to be 656.38 K and 602.6 K respectively. At relatively high temperature, the heat capacity at constant volume gradually approaches the Dulong-Petit limit. The results in this paper show that NaBeF3 and KBeF3 crystals may be used in the fields of lens materials and window materials in the deep ultraviolet range. Additionally, the ultra-wide band gap characteristics of NaBeF3 and KBeF3 enable them to be useful as highly insulating layers and high-voltage capacitors.

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Section: Structural and Elastic Propertiessupporting

confidence: 79%

First-principles investigation of the ultra-wide band gap halides perovskite XBeF₃ (X = Na, K) with pressure effects

Song,

Chen,

Chen

et al. 2023

Phys. Scr.

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“…structure NaCaF 3 , accompanied by polyhedral CaF 3 rotations 48 and close-to-formal Z * s (ref. 49). Also, tris-sarcosine calcium chloride, (CH 3 NHCH 2 COOH) 3 CaCl 2 , is a uniaxial ferroelectric whose order parameter involves rotation of sarcosine molecules out of the paraelectric mirror plane.…”

mentioning

confidence: 99%

The origin of ferroelectricity in magnetoelectric YMnO3

et al. 2004

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Understanding the ferroelectrocity in magnetic ferroelectric oxides is of both fundamental and technological importance. Here, we identify the nature of the ferroelectric phase transition in the hexagonal manganite, YMnO(3), using a combination of single-crystal X-ray diffraction, thorough structure analysis and first-principles density-functional calculations. The ferroelectric phase is characterized by a buckling of the layered MnO(5) polyhedra, accompanied by displacements of the Y ions, which lead to a net electric polarization. Our calculations show that the mechanism is driven entirely by electrostatic and size effects, rather than the usual changes in chemical bonding associated with ferroelectric phase transitions in perovskite oxides. As a result, the usual indicators of structural instability, such as anomalies in Born effective charges on the active ions, do not hold. In contrast to the chemically stabilized ferroelectrics, this mechanism for ferroelectricity permits the coexistence of magnetism and ferroelectricity, and so suggests an avenue for designing novel magnetic ferroelectrics.

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“…Recently, perovskites with the general formula ABF 3 , where A and B are metallic cations with different sizes, have been investigated to explore further suitable HM materials. Complex alkali metal fluorides are studied intensively by researchers due to their extended applications as a fluorinating agent and as a catalyst in organofluorochemical chemistry. , Moreover, fluoro-perovskite has considerable applications in photoluminescence, high-temperature superconductors, colossal magnetoresistivity, and piezoelectricity. − The most cubic fluoroperovskites are reported to be mechanically stable and elastically anisotropic with desired magnetic, elastic, and electronic properties. These perovskites can be transferred from cubic to other crystal structures. − It is reported that stable fluoroperovskites are formed from the combination of fluorine and inorganic or organic and transition metals …”

Section: Introductionmentioning

confidence: 99%

“… 17 , 18 Moreover, fluoro-perovskite has considerable applications in photoluminescence, high-temperature superconductors, colossal magnetoresistivity, and piezoelectricity. 19 − 22 The most cubic fluoroperovskites are reported to be mechanically stable and elastically anisotropic with desired magnetic, elastic, and electronic properties. These perovskites can be transferred from cubic to other crystal structures.…”

Section: Introductionmentioning

confidence: 99%

Structural, Electronic and Optical Properties of Titanium Based Fluoro-Perovskites MTiF₃ (M = Rb and Cs) via Density Functional Theory Computation

Abdullah¹,

Khan²,

Khan

et al. 2022

ACS Omega

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This study reports the theoretical investigations on the structural, electronic, and optical properties of titanium-based fluoro-perovskites MTiF3 (M = Cs and Rb) using density functional theory. The impact of on-site Coulomb interactions is considered, and calculations are performed in generalized gradient approximation with the Hubbard U term (GGA + U). The ground state parameters, such as lattice constants, bulk modulus, and pressure derivatives of bulk modulus, were found. These compounds are found stable in cubic perovskite structures having lattice constants of 4.30 and 4.38 Å for RbTiF3 and CsTiF3, respectively. Analysis of elastic properties shows that both of the compounds are ductile in nature. According to the band structure profile, the examined compounds have a half-metallic character, exhibiting conducting behavior in the spin-up configuration and nonconducting behavior in the spin-down configuration. The ferromagnetic nature is conformed from the study of its magnetic moments. The optical behaviors such as reflectivity, absorption, refraction, and conductivity of the cubic phase of MTiF3 (M = Rb and Cs) are studied in the energy range of 0–40 eV.

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Predicted properties of NaCaF[sub 3]

Cited by 5 publications

References 1 publication

First-principles investigation of the ultra-wide band gap halides perovskite XBeF₃ (X = Na, K) with pressure effects

First-principles investigation of the ultra-wide band gap halides perovskite XBeF₃ (X = Na, K) with pressure effects

The origin of ferroelectricity in magnetoelectric YMnO3

Structural, Electronic and Optical Properties of Titanium Based Fluoro-Perovskites MTiF₃ (M = Rb and Cs) via Density Functional Theory Computation

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Predicted properties of NaCaF[sub 3]

Cited by 5 publications

References 1 publication

First-principles investigation of the ultra-wide band gap halides perovskite XBeF3 (X = Na, K) with pressure effects

First-principles investigation of the ultra-wide band gap halides perovskite XBeF3 (X = Na, K) with pressure effects

The origin of ferroelectricity in magnetoelectric YMnO3

Structural, Electronic and Optical Properties of Titanium Based Fluoro-Perovskites MTiF3 (M = Rb and Cs) via Density Functional Theory Computation

Contact Info

Product

Resources

About

First-principles investigation of the ultra-wide band gap halides perovskite XBeF₃ (X = Na, K) with pressure effects

First-principles investigation of the ultra-wide band gap halides perovskite XBeF₃ (X = Na, K) with pressure effects

Structural, Electronic and Optical Properties of Titanium Based Fluoro-Perovskites MTiF₃ (M = Rb and Cs) via Density Functional Theory Computation