☆ 4.7 Article

Jahn-Teller distortion in Sr2FeO4: group-theoretical analysis and hybrid DFT calculations

SCIENTIFIC REPORTS (2023)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Article Nanoscience & Nanotechnology

Local cation ordering in compositionally complex Ruddlesden-Popper n=1 oxides

Bo Jiang et al.

Summary: A comprehensive assessment of lanthanum-deficient Lan+1BnO3n+1 (n = 1, B = Mg, Co, Ni, Cu, Zn) reveals chemical short-range order (CSRO) at the B-site and controllable excess interstitial oxygen (d) in Ruddlesden-Popper (RP) layered perovskite compounds. Neutron pair distribution function analysis uncovers the existence of CSRO and excess oxygen, while simulations and analysis confirm a moderate degree of magnetic element segregation and Jahn-Teller distortion. These findings provide potential opportunities to control local order/disorder and excess oxygen in RP-CCOs, and suggest the need for further theoretical and data modeling approaches.

APL MATERIALS (2023)

添加到收藏夹

Review Chemistry, Physical

CRYSTAL23: A Program for Computational Solid State Physics and Chemistry

Alessandro Erba et al.

Summary: The CRYSTAL program is a quantum-mechanical simulation tool for materials, bridging molecular quantum chemistry and solid state physics. By using atom-centered basis functions and efficient evaluation of the Fock exchange series, it has allowed for a better understanding of various material properties. The program has undergone significant developments in the past five years and has been applied in various fields.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

添加到收藏夹

Article Chemistry, Physical

The Orbital Nature of Electron Holes in BaFeO3 and Implications for Defect Chemistry

M. F. Hoedl et al.

Summary: The nature of electron holes in mixed protonic-electronic conducting perovskites is important for novel electrode materials for PCFCs. BaFeO3-delta was found to be a negative charge-transfer material with ligand holes partially delocalized in pd sigma* bonds. The defect chemistry of BaFeO3 was explored with respect to oxygen vacancies and protonic defects, with trends observed with decreasing ligand hole concentration.

JOURNAL OF PHYSICAL CHEMISTRY C (2022)

添加到收藏夹

Article Nanoscience & Nanotechnology

Synthesis of metastable Ruddlesden-Popper titanates, (ATiO3)nAO, with n ≥ 20 by molecular-beam epitaxy

Matthew R. Barone et al.

Summary: We present a method for synthesizing high-n Ruddlesden-Popper phases with a mixed barium and strontium A-site using molecular-beam epitaxy. The precision and consistency of the method are demonstrated by growing unprecedented epitaxial films. The study investigates the incorporation of barium into the Ruddlesden-Popper structure and shows that the amount of barium incorporated depends on substrate temperature and film strain. This synthetic study has significant implications for various fields, including quantum materials and tunable dielectrics.

APL MATERIALS (2022)

添加到收藏夹

Article Chemistry, Physical

Oxygen deficiency in Sr2FeO4-x: electrochemical control and impact on magnetic properties

Peter Adler et al.

Summary: The oxygen-deficient system Sr2FeO4-x was studied by controlling oxygen partial pressures using solid-state electrolyte coulometry. It was found that the lattice parameters of the compound changed as oxygen atoms were extracted, and the magnetic properties also underwent a transformation.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Materials Science, Multidisciplinary

Spiral magnetism, spin flop, and pressure-induced ferromagnetism in the negative charge-transfer-gap insulator Sr2FeO4

Peter Adler et al.

Summary: This study investigates the spin structure of Sr2FeO4 using powder neutron diffraction and synchrotron Fe-57-Mossbauer spectroscopy. The results reveal an elliptical cycloidal spin structure with varied magnetic moments and a spin-flop transition under magnetic field. Additionally, the spin structure changes with pressure. These findings provide important insights into the electronic and magnetic properties of iron(IV) oxides.

PHYSICAL REVIEW B (2022)

添加到收藏夹

Article Chemistry, Physical

The Orbital Nature of Electron Holes in BaFeO3 and Implications for Defect Chemistry

M. F. Hoedl et al.

Summary: Density functional theory has been used to investigate the orbital interactions and defect chemistry of BaFeO3-delta, a negative charge-transfer material with ligand holes partially delocalized in pd sigma* bonds with oxygen ions. The oxygen vacancy formation energy increases with decreasing ligand hole concentration, leading to a more negative reaction energy for dissociative H2O absorption.

JOURNAL OF PHYSICAL CHEMISTRY C (2022)

添加到收藏夹

Review Multidisciplinary Sciences

The Jahn-Teller and Pseudo-Jahn-Teller Effects: A Unique and Only Source of Spontaneous Symmetry Breaking in Atomic Matter

Isaac B. Bersuker

Summary: This paper discusses the relationship between symmetry, broken symmetry, and spontaneous broken symmetry of polyatomic systems with Jahn-Teller and pseudo-Jahn-Teller effects, highlighting the importance of nonadiabaticity in the interaction between electrons and nuclei. An improved definition of stereo-chemical polyatomic space configuration is suggested, and the role of JTEs in producing novel properties in atomic systems is emphasized. The Curie principle is shown to play a key role in observing spontaneous symmetry breaking in matter, leading to the discovery of new properties such as ferroelectricity and orientational polarization.

SYMMETRY-BASEL (2021)

添加到收藏夹

Article Chemistry, Physical

BaCoO3 monoclinic structure and chemical bonding analysis: hybrid DFT calculations

Guntars Zvejnieks et al.

Summary: Research has shown that cobalt based perovskites have a monoclinic ground state, contrary to the previous assumption of a hexagonal structure. In the monoclinic BCO, the C-type anti-ferromagnetic low-spin state is slightly more preferable at 0K. These monoclinic structures are energetically more favorable than hexagonal ones due to slight z-axis tilting.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Chemistry, Physical

Interdependence of Oxygenation and Hydration in Mixed-Conducting (Ba,Sr)FeO3-δ Perovskites Studied by Density Functional Theory

M. F. Hoedl et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2020)

添加到收藏夹

Article Nanoscience & Nanotechnology

Epitaxial growth and electronic structure of Ruddlesden-Popper nickelates (Lan+1NinO3n+1, n=1-5)

Z. Li et al.

APL MATERIALS (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

Proton-Induced Disproportionation of Jahn-Teller-Active Transition-Metal Ions in Oxides Due to Electronically Driven Lattice Instability

Hooman Yaghoobnejad Asl et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

添加到收藏夹

Article Materials Science, Multidisciplinary

Electron-lattice interplay in LaMnO3 from canonical Jahn-Teller distortion notations

Michael Marcus Schmitt et al.

PHYSICAL REVIEW B (2020)

添加到收藏夹

Article Chemistry, Physical

Thermodynamic stability of non-stoichiometric SrFeO3-: a hybrid DFT study

Eugene Heifets et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Materials Science, Multidisciplinary

Spin-orbit coupling and crystal-field distortions for a low-spin 3d5 state in BaCoO3

Y. Y. Chin et al.

PHYSICAL REVIEW B (2019)

添加到收藏夹

Article Chemistry, Physical

Simulating Charge, Spin, and Orbital Ordering: Application to Jahn-Teller Distortions in Layered Transition-Metal Oxides

Maxwell D. Radin et al.

CHEMISTRY OF MATERIALS (2018)

添加到收藏夹

Article Chemistry, Physical

Mechanistic Analysis of Oxygen Vacancy Formation and Ionic Transport in Sr3Fe2O7-δ

Tadashi Ota et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2018)

添加到收藏夹

Article Chemistry, Physical

Changing the Usual Interpretation of the Structure and Ground State of Cu2+-Layered Perovskites

J. A. Aramburu et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2018)

添加到收藏夹

Article Chemistry, Multidisciplinary

From n=1 to n=2 of the Ruddlesden Popper Phases via Ca-doping and induced effects on electrical and optical properties of La2-xCaxCuO4-δ

Adnene Midouni et al.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2017)

添加到收藏夹

Article Materials Science, Multidisciplinary

Band structure diagram paths based on crystallography

Yoyo Hinuma et al.

COMPUTATIONAL MATERIALS SCIENCE (2017)

添加到收藏夹

Article Chemistry, Physical

Oxygen Point Defect Chemistry in Ruddlesden-Popper Oxides (La1-xSrx)2MO4±δ (M = Co, Ni, Cu)

Wei Xie et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)

添加到收藏夹

Article Chemistry, Physical

Ab initio modelling of oxygen vacancies and protonic defects in La1-xSrxFeO3-δ perovskite solid solutions

D. Gryaznov et al.

JOURNAL OF MATERIALS CHEMISTRY A (2016)

添加到收藏夹

Article Materials Science, Multidisciplinary

X-ray spectroscopic study of BaFeO3 thin films: An Fe4+ ferromagnetic insulator

T. Tsuyama et al.

PHYSICAL REVIEW B (2015)

添加到收藏夹

Article Physics, Applied

Electronic phase diagram of epitaxial La1-xSrxFeO3 films

Y. J. Xie et al.

APPLIED PHYSICS LETTERS (2014)

添加到收藏夹

Article Chemistry, Physical

Perspective: Fifty years of density-functional theory in chemical physics

Axel D. Becke

JOURNAL OF CHEMICAL PHYSICS (2014)

添加到收藏夹

Article Chemistry, Physical

Electrostatic Control of Orbital Ordering in Noncubic Crystals

Pablo Garcia-Fernandez et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2014)

添加到收藏夹

Article Materials Science, Multidisciplinary

Self-consistent hybrid functional for condensed systems

Jonathan H. Skone et al.

PHYSICAL REVIEW B (2014)

添加到收藏夹

Review Multidisciplinary Sciences

Density functional theory in the solid state

Philip J. Hasnip et al.

PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2014)

添加到收藏夹

Article Chemistry, Physical

Analysis of structural phase transition behavior of Ln2NiO4 + δ (Ln: Nd, Pr) with variation of oxygen content

Eiki Niwa et al.

SOLID STATE IONICS (2014)

添加到收藏夹

Article Physics, Applied

The effect of oxygen vacancies on the electronic phase transition in La1/3Sr2/3FeO3 films

Rebecca J. Sichel-Tissot et al.

APPLIED PHYSICS LETTERS (2013)

添加到收藏夹

Review Chemistry, Multidisciplinary

Pseudo-Jahn-Teller Effect-A Two-State Paradigm in Formation, Deformation, and Transformation of Molecular Systems and Solids

Isaac B. Bersuker

CHEMICAL REVIEWS (2013)

添加到收藏夹

Article Chemistry, Physical

A Comparative Ab Initio Thermodynamic Study of Oxygen Vacancies in ZnO and SrTiO3: Emphasis on Phonon Contribution

Denis Gryaznov et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2013)

添加到收藏夹

Article Chemistry, Physical

Compounds Containing Tetragonal Cu2+ Complexes: Is the dx2-y2-d3z2-r2 Gap a Direct Reflection of the Distortion?

Pablo Garcia-Fernandez et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)

添加到收藏夹

Article Materials Science, Multidisciplinary

Neutron diffraction study of spin and charge ordering in SrFeO3-δ

M. Reehuis et al.

PHYSICAL REVIEW B (2012)

添加到收藏夹

Article Chemistry, Multidisciplinary

Mode crystallography of distorted structures

J. M. Perez-Mato et al.

ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES (2010)

添加到收藏夹

Article Chemistry, Multidisciplinary

AMPLIMODES: symmetry-mode analysis on the Bilbao Crystallographic Server

Danel Orobengoa et al.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2009)

添加到收藏夹

Review Chemistry, Physical

Density functional theory for transition metals and transition metal chemistry

Christopher J. Cramer et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)

添加到收藏夹

Article Materials Science, Multidisciplinary

Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides

D. I. Bilc et al.

PHYSICAL REVIEW B (2008)

添加到收藏夹

Article Materials Science, Multidisciplinary

Jahn-Teller distortion around Fe4+ in Sr(FexTi1-x)O3-δ from x-ray absorption spectroscopy, x-ray diffraction, and vibrational spectroscopy

M. Vracar et al.

PHYSICAL REVIEW B (2007)

添加到收藏夹

Article Materials Science, Multidisciplinary

More accurate generalized gradient approximation for solids

Zhigang Wu et al.

PHYSICAL REVIEW B (2006)

添加到收藏夹

Article Chemistry, Inorganic & Nuclear

A large family of iron Ruddlesden-Popper relatives: from oxides to oxycarbonates and oxyhydroxides

B Raveau et al.

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE (2005)

添加到收藏夹

Article Materials Science, Multidisciplinary

Competing structural instabilities in the ferroelectric Aurivillius compound SrBi2Ta2O9 -: art. no. 214111

JM Perez-Mato et al.

PHYSICAL REVIEW B (2004)

添加到收藏夹

Article Chemistry, Physical

Charge, spin, and orbital ordering in the perovskite manganates, Ln1-xAxMnO3 (Ln = rare earth, A = Ca or Sr)

CNR Rao

JOURNAL OF PHYSICAL CHEMISTRY B (2000)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.