Determination of the Crystal Structure of Perovskites with the Space Group I4/mcm

Okazaki, Atsushi; Ono, Michihiro

doi:10.1143/jpsj.45.206

Cited by 13 publications

(5 citation statements)

References 11 publications

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“…For each of the putative ABN 3 perovskites listed in Table , we considered the four most common crystal structures of perovskites, namely, cubic ( Pm 3̅ m , 5 atoms per primitive cell), tetragonal ( I 4/ mcm and P 4/ mbm , 10 atoms per primitive cell), and orthorhombic ( Pnma , 20 atoms per primitive cell). − As seen in Figure , from the cubic to the tetragonal phase the BN 6 octahedra rotate around the apical axis, and from the tetragonal to the orthorhombic phase the octahedra tilt with respect to the same axis. Prior to performing structural optimization, all lattice parameters were initialized by estimating bond lengths via Shannon’s ionic radii. , We performed stringent structural optimization using a two-step procedure, and we checked thoroughly the convergence of the Brillouin zone sampling.…”

Section: Methodsmentioning

confidence: 99%

CeTaN₃ and CeNbN₃: Prospective Nitride Perovskites with Optimal Photovoltaic Band Gaps

Lee

Giustino

2022

Chem. Mater.

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Perovskites constitute an exceptionally tunable materials family with diverse applications in electronics, optoelectronics, energy, and quantum technologies. Out of the thousands of known perovskites, the majority of compounds are oxides, halides, and chalcogenides. In contrast, only two nitride perovskites are currently known. In this work we perform a thorough ab initio computational screening of possible nitride perovskites, and we identify two new compounds, CeNbN 3 and CeTaN 3 , with band gaps in the near-infrared to visible range, depending on temperature. In their room-temperature orthorhombic phase, we predict that both compounds exhibit direct or quasidirect band gaps in the range 1.1−2.0 eV, with the Pnma phases matching the Shockley−Queisser limit for photovoltaic energy conversion efficiency. These compounds are also predicted to be strong light absorbers, with absorption coefficients surpassing those of high-performance semiconductors such as GaAs and CH 3 NH 3 PbI 3 . The present findings reveal a potentially new class of nitride semiconductors with promise for electronics, optoelectronics, and light harvesting and for integration with existing nitride-based lighting technology.

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Section: Methodsmentioning

confidence: 99%

CeTaN₃ and CeNbN₃: Prospective Nitride Perovskites with Optimal Photovoltaic Band Gaps

Lee

Giustino

2022

Chem. Mater.

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“…* It is therefore obvious that, for the simulation of the dips, reflections of zero or very weak intensities must be included in the intensity data set. The situation is in contrast to the case of 400, where * In more quantitative discussions, one must take account of the domain structure as shown by Okazaki & Ono (1978) and Okazaki, Soejima & Machida (1987). the combination of strong op and strong co points brings about distinct dips.…”

Section: Comparison Of Calculation With Experimentsmentioning

confidence: 97%

Examination of n-beam interaction: X-ray experiment and simulation for KMnF₃

Okazaki¹,

Soejima²,

Machida³

et al. 1988

Acta Crystallogr Sect B

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568La2Pd205 AND La4PdO 7 stable cation arrangements to be produced in both cases. Tables 2 and 5 show that there are few cation-cation distances comparable to the d (M-M) values used in the restrained refinements of the starting models. Although 0 2-has a greater ionic radius than La 3÷ or Pd 2+, the minimum O-O distance in these materials is less than the smallest cation-cation distance, reflecting the greater polarizability of the anion. Thus, it is more useful to consider cation-cation distances than anion-anion contacts in attempting to model such structures. AbstractThe intensity equation of the n-beam interaction based on the kinematical theory lSoejima, Okazaki & Matsumoto (1985). Acta Cryst. A41, 128-133] is examined for the case of X-ray diffraction in KMnF 3. With

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“…Similarly, the energy of the filled O 2p z states of SrTiO 3 and EuTiO 3 interacting with the Sr, Eu 5d yz orbitals (Figure 9b) is lowered. Table 3 summarizes the structural parameters of SrTiO 3 and EuTiO 3 as well as those of KMnF 3 33 possessing an AFD structure. Based exclusively on theoretical studies,34 it has been reported that BaZrO 3 has an AFD structure.…”

Section: Antiferrodistortive Structuresmentioning

confidence: 99%

Tolerance Factor and Cation–Anion Orbital Interactions Differentiating the Polar and Antiferrodistortive Structures of Perovskite Oxides ABO₃

Whangbo

Gordon

Bettis

et al. 2015

Zeitschrift anorg allge chemie

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We explored under what conditions perovskite oxides ABO3 adopt a polar or an antiferrodistortive structure from the viewpoint of the tolerance factor τ and the orbital interactions of the empty orbitals of the A and B cations with the filled orbitals of their surrounding O2– ions. Polar structures require the presence of a substantial size‐mismatch as well as strong cation‐anion orbital interactions at A or B cation sites. A tetragonal polar structure is preferred when the A cation empty orbitals are extended or when the B‐cation empty orbitals are contracted. A trigonal polar structure is favored in opposite cases. An antiferrodistortive structure is found for perovskites with weak size‐mismatch or those with substantial size‐mismatch if both A and B cations do not generate strong cation‐anion orbital interactions. Antiferrodistortive structures result from interactions involving the A cations with the O4 squares of the face‐sharing AO8 square‐prisms in a two‐in‐two‐out manner, and are found only when the A/O cation‐anion interactions are substantial.

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Determination of the Crystal Structure of Perovskites with the Space Group I4/mcm

Cited by 13 publications

References 11 publications

CeTaN₃ and CeNbN₃: Prospective Nitride Perovskites with Optimal Photovoltaic Band Gaps

CeTaN₃ and CeNbN₃: Prospective Nitride Perovskites with Optimal Photovoltaic Band Gaps

Examination of n-beam interaction: X-ray experiment and simulation for KMnF₃

Tolerance Factor and Cation–Anion Orbital Interactions Differentiating the Polar and Antiferrodistortive Structures of Perovskite Oxides ABO₃

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Determination of the Crystal Structure of Perovskites with the Space Group I4/mcm

Cited by 13 publications

References 11 publications

CeTaN3 and CeNbN3: Prospective Nitride Perovskites with Optimal Photovoltaic Band Gaps

CeTaN3 and CeNbN3: Prospective Nitride Perovskites with Optimal Photovoltaic Band Gaps

Examination of n-beam interaction: X-ray experiment and simulation for KMnF3

Tolerance Factor and Cation–Anion Orbital Interactions Differentiating the Polar and Antiferrodistortive Structures of Perovskite Oxides ABO3

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Product

Resources

About

CeTaN₃ and CeNbN₃: Prospective Nitride Perovskites with Optimal Photovoltaic Band Gaps

CeTaN₃ and CeNbN₃: Prospective Nitride Perovskites with Optimal Photovoltaic Band Gaps

Examination of n-beam interaction: X-ray experiment and simulation for KMnF₃

Tolerance Factor and Cation–Anion Orbital Interactions Differentiating the Polar and Antiferrodistortive Structures of Perovskite Oxides ABO₃