A Comparative Study of the Magnetic and Electrical Properties of Perovskite Oxides and the Corresponding Two-Dimensional Oxides of K2NiF4 Structure

Rao, C. N. R.; Ganguly, Pritam; Singh, Kaumudi; Ram, R.A. Mohan

doi:10.1142/9789812795892_0036

Cited by 3 publications

(3 citation statements)

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“…Rotation and tilts of the B-centered polyhedra in n = 1 RP materials can produce unique symmetry effects not found in perovskites. 57,58 Here we show that these displacive modes coexist with anion ordering in n = 1 RPs, which is not possible in either perovskites or double perovskites. 9,10 Table 3 lists the rotations that alter the site symmetry of the equatorial anions and Figure 2 depicts the octahedral rotation patterns and anion ordering of the resulting structures.…”

Section: Inorganic Chemistrymentioning

confidence: 73%

Predicting the Structure Stability of Layered Heteroanionic Materials Exhibiting Anion Order

2019

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We report a workflow for heteroanionic materials discovery using Pauling’s second rule to filter for and predict new candidate materials for synthesis with reduced computational overhead. Using oxyfluoride and oxynitride n = 1 Ruddlesden–Popper compounds as a use-case, we show that a minimization scheme based on the global instability index (GII) efficiently filters up to 50% of highly unstable candidate compositions based on crystal-chemistry grounds. We then validate the minimization scheme using density functional theory (DFT) calculations and find that unexpectedly the GII of stable heteroanionic materials is higher than that of homoanionic oxides owing to significant charge redistribution in compounds containing more than one anionic species. Using this workflow, we predict Sr2AlO3F to be stable and describe our attempts to synthesize a phase-pure material.

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Section: Inorganic Chemistrymentioning

confidence: 73%

Predicting the Structure Stability of Layered Heteroanionic Materials Exhibiting Anion Order

2019

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“…A tremendous amount of research has been devoted to perovskite oxides because of their versatile physical and chemical properties such as ferroelectricity, 1−16 antiferroelectricity, 17−19 ferromagnetism, 15,16,20,21 multiferroicity, 22,23 quantum paraelectricity, 24−27 superconductivity, 28−35 metal−insulator transition, 36−43 two-dimensional electron gas formation, 44,45 catalysis, 46−52 and photocatalysis. 53−56 These fascinating properties of perovskite oxides are widely tunable by utilizing their high flexibility in the structural distortion, 7−14,36−39,57−59 chemical composition, 6−8,29−34 doping, 29,42,43 epitaxial strain modulation, [1][2][3][4]22,23,60 and superlattice fabrication.…”

Section: Introductionmentioning

confidence: 99%

Chemical Trends of Surface Reconstruction and Band Positions of Nonmetallic Perovskite Oxides from First Principles

et al. 2023

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An evolutionary algorithm search in combination with first-principles calculations is performed to systematically predict the reconstructed surface structures of nonmetallic perovskite oxides. Four types of lowest-energy reconstruction patterns are obtained for the macroscopically stoichiometric (001) surfaces of NaTaO3, KTaO3, CaTiO3, SrTiO3, YAlO3, and LaAlO3 as representatives of A + B 5+O3, A 2+ B 4+O3, and A 3+ B 3+O3 systems. We explain chemical trends in the surface energies and band positions of 10 perovskite oxides, additionally including KNbO3, BaTiO3, BaZrO3, and LaGaO3, in terms of the atomic environments at the outermost reconstructed surface layers. Regaining A–O (B–O) coordination numbers and bond lengths at the surfaces is found to stabilize the A 2+ B 4+O3 and A 3+ B 3+O3 (A + B 5+O3) surfaces. Decreasing the coordination number of cation A (B) leads to shallow (deep) valence band maxima and conduction band minima relative to the vacuum level. Our study provides general insights into the surface reconstruction and band alignment of nonmetallic perovskite oxides.

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“…During 1980-1990, Rao and his group [48,49] carried extensive research work on structure and magnetic properties of A BO oxides. Magnetic properties of these oxides were investigated more extensively than transport properties.…”

Section: Introduction mentioning

confidence: 99%

Ruddlesden-Popper phase A2BO4 oxides: Recent studies on structure, electrical, dielectric, and optical properties

2020

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In the last two decades, structure and properties of Ruddlesden-Popper phase (RP) A 2 BO 4 oxides with K 2 NiF 4 structure, have been widely investigated. But to the best of our knowledge, no review article is available in the literature on recent studies on these oxides. Therefore, in this article, recent studies on structure, electrical, dielectric, and optical properties of these oxides have been reviewed. Special attention is put on to highlight the effect of doping and oxygen stoichiometry on the structure and properties of these oxides. Further, important applications of these oxides have also been mentioned in this article.

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A Comparative Study of the Magnetic and Electrical Properties of Perovskite Oxides and the Corresponding Two-Dimensional Oxides of K₂NiF₄ Structure

Cited by 3 publications

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Predicting the Structure Stability of Layered Heteroanionic Materials Exhibiting Anion Order

Predicting the Structure Stability of Layered Heteroanionic Materials Exhibiting Anion Order

Chemical Trends of Surface Reconstruction and Band Positions of Nonmetallic Perovskite Oxides from First Principles

Ruddlesden-Popper phase A2BO4 oxides: Recent studies on structure, electrical, dielectric, and optical properties

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