4.6 Article

Oxygen vacancy formation and electronic reconstruction in strained LaNiO3 and LaNiO3/LaAlO3 superlattices

Related references

Note: Only part of the references are listed.
Article Physics, Condensed Matter

Quantifying transfer learning synergies in infinite-layer and perovskite nitrides, oxides, and fluorides

Armin Sahinovic et al.

Summary: The study explores the sample efficiency for predicting vacancy layer formation energies and lattice parameters in different types of nitrides, oxides, and fluorides using a combination of density functional theory simulations and element-embedding neural networks. The neural networks model these properties with high precision and demonstrate the superiority of active learning over random training sets. By quantifying synergistic effects and analyzing material parallels using artificial intelligence, the study provides insights into transfer learning improvements and similarities/differences between various compound types.

JOURNAL OF PHYSICS-CONDENSED MATTER (2022)

Review Physics, Condensed Matter

Tuning the Thermoelectric Properties of Transition Metal Oxide Thin Films and Superlattices on the Quantum Scale

Benjamin Geisler et al.

Summary: By combining advanced growth and characterization techniques with first-principles simulations, recent advances in transition metal oxide films and superlattices as thermoelectric materials are discussed, focusing on quantum-scale approaches to tune their thermoelectric performance. The study shows that interface polarity and strain can achieve n- and p-type materials, and metal-to-insulator transitions induced by confinement and strain can lead to high Seebeck coefficients and power factors.

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2022)

Article Physics, Multidisciplinary

Magnetic structure of oxygen-deficient perovskite nickelates with ordered vacancies

Yongjin Shin et al.

Summary: The oxygen vacancy concentration in LaNiO3-delta nickelate perovskites affects magnetic interactions and long-range magnetic order. The magnetic structure of LaNiO2.5 and LaNiO2.75 with structural ordered oxygen vacancies (OOV) is examined using density functional theory calculations. These OOV phases exhibit columnar arrangements of NiO4 square planar units and NiO6 octahedral units. The magnetic structure of the OOV phases are governed by the flexible charge state of the NiO6 octahedral units, which depends on the oxygen vacancy concentration.

PHYSICAL REVIEW RESEARCH (2022)

Article Materials Science, Multidisciplinary

Coupling of electronic and structural degrees of freedom in vanadate superlattices

P. Radhakrishnan et al.

Summary: The study investigates the relationship between crystal and electronic structure in YVO3-LaAlO3 superlattices using ab initio theory, scanning transmission electron microscopy, and x-ray diffraction, demonstrating how to reliably engineer orbital polarization.

PHYSICAL REVIEW B (2022)

Article Chemistry, Multidisciplinary

Nickelate Superconductivity without Rare-Earth Magnetism: (La,Sr)NiO2

Motoki Osada et al.

Summary: Through material optimization, a significant portion of the La1-xSrxNiO2 phase diagram can enter the realm of superconductivity, with a maximum onset temperature of approximately 9 K at x = 0.20. An unexpected indication of a superconducting ground state was also observed in undoped LaNiO2. Combining the results of different rare-earth elements in the NiO2 system reveals a generalized superconducting dome characterized by systematic shifts in unit cell volume and electron-hole populations across the lanthanides.

ADVANCED MATERIALS (2021)

Article Multidisciplinary Sciences

Magnetic excitations in infinite-layer nickelates

H. Lu et al.

Summary: The discovery of superconductivity in infinite-layer nickelates brings us closer to a material class similar to cuprate superconductors. Measurements of magnetic excitations in these nickelates showed that undoped NdNiO2 possesses a branch of dispersive excitations with a bandwidth of approximately 200 milli-electron volts.

SCIENCE (2021)

Article Physics, Multidisciplinary

Active learning and element-embedding approach in neural networks for infinite-layer versus perovskite oxides

Armin Sahinovic et al.

Summary: By combining density functional theory simulations and active learning of neural networks, the study explores the formation energies of oxygen vacancy layers, lattice parameters, and their statistical correlations in different oxides. Neural networks are capable of predicting these observables with high precision, while active learning efficiently composes the training set, accelerating scans of large parameter spaces.

PHYSICAL REVIEW RESEARCH (2021)

Article Materials Science, Multidisciplinary

Superlattice approach to doping infinite-layer nickelates

R. A. Ortiz et al.

Summary: Researchers successfully reduced the nickelate layers to LaNiO2 by synthesizing artificial superlattices and using layer-selective topotactic reactions, achieving hole doping that can be tuned via layer thickness. Experimental and theoretical data show that the doped holes are trapped at the interfacial quadratic pyramidal Ni sites, with this change being reversible.

PHYSICAL REVIEW B (2021)

Article Materials Science, Multidisciplinary

Orbital engineering in YVO3-LaAlO3 superlattices

P. Radhakrishnan et al.

Summary: The study uses resonant x-ray reflectometry to investigate the electronic structure of YVO3/LaAlO3 heterostructure, revealing an artificial, layered orbital polarization phenomenon where the occupation of orbitals near LaAlO3 interface planes is reversed compared to the central part of YVO3. This phenomenon is stable down to 30 K and is attributed to a combination of epitaxial strain and spatial confinement by the LaAlO3 layers.

PHYSICAL REVIEW B (2021)

Article Physics, Multidisciplinary

Correlated interface electron gas in infinite-layer nickelate versus cuprate films on SrTiO3 (001)

Benjamin Geisler et al.

Summary: This study utilizes first-principles calculations to analyze trends in electronic reconstruction at the interfaces of nickelates and cuprates with SrTiO3 (001) substrates, revealing a higher carrier density of quasi-two-dimensional electron gas in nickelate films compared to cuprate films.

PHYSICAL REVIEW RESEARCH (2021)

Article Physics, Multidisciplinary

Similarities and Differences between LaNiO2 and CaCuO2 and Implications for Superconductivity

A. S. Botana et al.

PHYSICAL REVIEW X (2020)

Article Physics, Multidisciplinary

Topotactic Hydrogen in Nickelate Superconductors and Akin Infinite-Layer Oxides ABO2

Liang Si et al.

PHYSICAL REVIEW LETTERS (2020)

Article Physics, Multidisciplinary

Critical Nature of the Ni Spin State in Doped NdNiO2

Mi Jiang et al.

PHYSICAL REVIEW LETTERS (2020)

Article Chemistry, Multidisciplinary

A Superconducting Praseodymium Nickelate with Infinite Layer Structure

Motoki Osada et al.

NANO LETTERS (2020)

Article Physics, Multidisciplinary

Superconducting Dome in Nd1-xSrxNiO2 Infinite Layer Films

Danfeng Li et al.

PHYSICAL REVIEW LETTERS (2020)

Article Physics, Multidisciplinary

Model Construction and a Possibility of Cupratelike Pairing in a New d9 Nickelate Superconductor (Nd,Sr)NiO2

Hirofumi Sakakibara et al.

PHYSICAL REVIEW LETTERS (2020)

Article Materials Science, Multidisciplinary

Nickelate superconductors-a renaissance of the one-band Hubbard model

Motoharu Kitatani et al.

NPJ QUANTUM MATERIALS (2020)

Article Multidisciplinary Sciences

Single particle tunneling spectrum of superconducting Nd1-xSrxNiO2 thin films

Qiangqiang Gu et al.

NATURE COMMUNICATIONS (2020)

Article Materials Science, Multidisciplinary

Absence of superconductivity in bulk Nd1-xSrxNiO2

Qing Li et al.

COMMUNICATIONS MATERIALS (2020)

Article Materials Science, Multidisciplinary

Hund's metal physics: From SrNiO2 to LaNiO2

Y. Wang et al.

PHYSICAL REVIEW B (2020)

Article Materials Science, Multidisciplinary

Role of 4f states in infinite-layer NdNiO2

Mi-Young Choi et al.

PHYSICAL REVIEW B (2020)

Article Materials Science, Multidisciplinary

Competition of defect ordering and site disproportionation in strained LaCoO3 on SrTiO3(001)

Benjamin Geisler et al.

PHYSICAL REVIEW B (2020)

Article Materials Science, Multidisciplinary

Late transition metal oxides with infinite-layer structure: Nickelates versus cuprates

Frank Lechermann

PHYSICAL REVIEW B (2020)

Article Materials Science, Multidisciplinary

Robust dx2-y2-wave superconductivity of infinite-layer nickelates

Xianxin Wu et al.

PHYSICAL REVIEW B (2020)

Article Materials Science, Multidisciplinary

Materials design of dynamically stable d9 layered nickelates

Motoaki Hirayama et al.

PHYSICAL REVIEW B (2020)

Article Multidisciplinary Sciences

Superconductivity in an infinite-layer nickelate

Danfeng Li et al.

NATURE (2019)

Article Chemistry, Inorganic & Nuclear

Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications

Florian Belviso et al.

INORGANIC CHEMISTRY (2019)

Article Crystallography

Magnetic properties of high-pressure optical floating-zone grown LaNiO3 single crystals

Kaustav Dey et al.

JOURNAL OF CRYSTAL GROWTH (2019)

Article Materials Science, Multidisciplinary

Electronic structure of rare-earth infinite-layer RNiO2 (R = La, Nd)

Peiheng Jiang et al.

PHYSICAL REVIEW B (2019)

Article Multidisciplinary Sciences

Antiferromagnetic correlations in the metallic strongly correlated transition metal oxide LaNiO3

H. Guo et al.

NATURE COMMUNICATIONS (2018)

Article Materials Science, Multidisciplinary

Confinement- and strain-induced enhancement of thermoelectric properties in LaNiO3/LaAlO3 (001) superlattices

Benjamin Geisler et al.

PHYSICAL REVIEW MATERIALS (2018)

Article Materials Science, Multidisciplinary

Digital modulation of the nickel valence state in a cuprate-nickelate heterostructure

F. Wrobel et al.

PHYSICAL REVIEW MATERIALS (2018)

Article Materials Science, Multidisciplinary

Complete phase diagram of rare-earth nickelates from first-principles

Julien Varignon et al.

NPJ QUANTUM MATERIALS (2017)

Article Materials Science, Multidisciplinary

Design of n- and p-type oxide thermoelectrics in LaNiO3/SrTiO3(001) superlattices exploiting interface polarity

Benjamin Geisler et al.

PHYSICAL REVIEW B (2017)

Review Materials Science, Multidisciplinary

Physics of Ultrathin Films and Heterostructures of Rare-Earth Nickelates

S. Middey et al.

ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 46 (2016)

Article Materials Science, Multidisciplinary

First-principles study of oxygen-deficient LaNiO3 structures

Andrei Malashevich et al.

PHYSICAL REVIEW B (2015)

Article Materials Science, Multidisciplinary

Strain and composition dependence of orbital polarization in nickel oxide superlattices

M. Wu et al.

PHYSICAL REVIEW B (2013)

Article Physics, Multidisciplinary

Orbital Control of Noncollinear Magnetic Order in Nickel Oxide Heterostructures

A. Frano et al.

PHYSICAL REVIEW LETTERS (2013)

Article Materials Science, Multidisciplinary

Ordering and multiple phase transitions in ultrathin nickelate superlattices

Danilo Puggioni et al.

PHYSICAL REVIEW B (2012)

Article Materials Science, Multidisciplinary

Electronic structure of oxygen vacancies in SrTiO3 and LaAlO3

C. Mitra et al.

PHYSICAL REVIEW B (2012)

Article Physics, Multidisciplinary

Formal Valence, 3d-Electron Occupation, and Charge-Order Transitions

Yundi Quan et al.

PHYSICAL REVIEW LETTERS (2012)

Article Physics, Multidisciplinary

Site-Selective Mott Transition in Rare-Earth-Element Nickelates

Hyowon Park et al.

PHYSICAL REVIEW LETTERS (2012)

Article Physics, Multidisciplinary

Orbital control in strained ultra-thin LaNiO3/LaAlO3 superlattices

J. W. Freeland et al.

Article Chemistry, Physical

Orbital reflectometry of oxide heterostructures

Eva Benckiser et al.

NATURE MATERIALS (2011)

Article Materials Science, Multidisciplinary

Confinement-induced metal-to-insulator transition in strained LaNiO3/LaAlO3 superlattices

Ariadna Blanca-Romero et al.

PHYSICAL REVIEW B (2011)

Article Materials Science, Multidisciplinary

Quantum confinement of Mott electrons in ultrathin LaNiO3/LaAlO3 superlattices

Jian Liu et al.

PHYSICAL REVIEW B (2011)

Article Physics, Multidisciplinary

Disproportionation and Metallization at Low-Spin to High-Spin Transition in Multiorbital Mott Systems

Jan Kunes et al.

PHYSICAL REVIEW LETTERS (2011)

Article Multidisciplinary Sciences

Dimensionality Control of Electronic Phase Transitions in Nickel-Oxide Superlattices

A. V. Boris et al.

SCIENCE (2011)

Article Materials Science, Multidisciplinary

Quantifying octahedral rotations in strained perovskite oxide films

S. J. May et al.

PHYSICAL REVIEW B (2010)

Review Physics, Condensed Matter

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2009)

Article Physics, Multidisciplinary

Turning a Nickelate Fermi Surface into a Cupratelike One through Heterostructuring

P. Hansmann et al.

PHYSICAL REVIEW LETTERS (2009)

Article Physics, Multidisciplinary

Orbital order and possible superconductivity in LaNiO3/LaMO3 superlattices

Jiri Chaloupka et al.

PHYSICAL REVIEW LETTERS (2008)

Article Physics, Multidisciplinary

Charge ordering as alternative to Jahn-Teller distortion

I. I. Mazin et al.

PHYSICAL REVIEW LETTERS (2007)

Article Materials Science, Multidisciplinary

Linear response approach to the calculation of the effective interaction parameters in the LDA+U method

M Cococcioni et al.

PHYSICAL REVIEW B (2005)