Cover Image

The Microscopic Nature of Orbital Disorder in LaMnO$_{3}$

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Batnaran, Bodoo, Goodwin, Andrew L., Hayward, Michael A., Deringer, Volker L.
Format:	Preprint
Published:	2025
Subjects:	Materials Science Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

The Zintl-Klemm Concept in the Amorphous State: A Case Study of Na-P Battery Anodes
by: Wu, Litong, et al.
Published: (2025)

The structure and topology of an amorphous metal-organic framework
by: Nicholas, Thomas C., et al.
Published: (2025)

Assessing zero-shot generalisation behaviour in graph-neural-network interatomic potentials
by: Mahmoud, Chiheb Ben, et al.
Published: (2025)

Accelerated First-Principles Exploration of Structure and Reactivity in Graphene Oxide
by: El-Machachi, Zakariya, et al.
Published: (2024)

Robustness of Local Predictions in Atomistic Machine Learning Models
by: Chong, Sanggyu, et al.
Published: (2023)

Medium-range structural order in amorphous arsenic
by: Liu, Yuanbin, et al.
Published: (2025)

Orientational Disorder of NH$_3$ in Hexammine Magnesium Borohydride
by: Nagle-Cocco, Liam A. V., et al.
Published: (2025)

Ferroelectricity Driven by Orbital Resonance of Protons in CH$_3$NH$_3$Cl and CH$_3$NH$_3$Br
by: Peng, Chu Xin, et al.
Published: (2024)

Multi-Orbital Charge Transfer into Nonplanar Cycloarenes Revealed with CO-Functionalized Tips
by: Haags, Anja, et al.
Published: (2025)

ChemNLP: A Natural Language Processing based Library for Materials Chemistry Text Data
by: Choudhary, Kamal, et al.
Published: (2022)

Exploring the Convergence and Properties of Intrinsic Bond Orbitals in Solids
by: Wöckinger, Benjamin, et al.
Published: (2024)

Orbital-Engineered Altermagnetism in Two-Dimensional Square Lattices
by: Che, Yixuan, et al.
Published: (2026)

Nonlocal vs Local Pseudopotentials Affect Kinetic Energy Kernels in Orbital-Free DFT
by: Moldabekov, Zhandos A., et al.
Published: (2024)

Simple Hückel Molecular Orbital Theory for Möbius Carbon Nanobelts
by: Wang, Yang
Published: (2024)

Correcting Delocalization Error in Materials with Localized Orbitals and Linear-Response Screening
by: Williams, Jacob Z., et al.
Published: (2024)

Systematically Improvable Numerical Atomic Orbital Basis Using Contracted Truncated Spherical Waves
by: Huang, Yike, et al.
Published: (2026)

Metal-Insulator Transition described by Natural Orbital Functional Theory
by: Lew-Yee, Juan Felipe Huan, et al.
Published: (2025)

Efficient Computation of the Long-Range Exact Exchange using an Extended Screening Function
by: Kokott, Sebastian, et al.
Published: (2025)

Enhanced Hydrogen Evolution Using $β$-MnO$_2$ Monolayer on Ni Electrode with Engineered Oxygen Vacancies
by: Rahman, Faysal, et al.
Published: (2025)

Fast and Scalable GPU-Accelerated Quantum Chemistry for Periodic Systems with Gaussian Orbitals: Implementation and Hybrid Density Functional Theory Calculations
by: Wang, Yuanheng, et al.
Published: (2024)

Microscopic Structure and Dynamics of Interfacial Water at Fluorinated vs Nonfluorinated Surfaces -- Insights from Ab-Initio Simulations and IR Spectroscopy
by: Becker, Maximilian R., et al.
Published: (2026)

Hydrogen peroxide electrosynthesis: A comparative study employing Vulcan carbon modification by different MnO2 nanostructures
by: Moura, João Paulo C, et al.
Published: (2025)

Microscopic Theory of Polaron-Polariton Dispersion and Propagation
by: Blackham, Logan, et al.
Published: (2025)

Controlling the Regioselectivity of Topochemical Reduction Reactions Through Sequential Anion Insertion and Extraction
by: Romain Wernert, et al.
Published: (2025)

Improving XYG3-type Doubly Hybrid Approximation using Self-Interaction Corrected SCAN Density and Orbitals via the PZ-SIC Framework: the xDH@SCAN(SIC) Approach
by: Bi, Sheng, et al.
Published: (2024)

The Role of THz Phonons in the Ionic Conduction Mechanism of $Li_7La_3Zr_2O_{12}$ Polymorphs
by: Lin, Amy K., et al.
Published: (2025)

Dynamical Data for More Efficient and Generalizable Learning: A Case Study in Disordered Elastic Networks
by: Salman, Salman N., et al.
Published: (2025)

Li-P-S Electrolyte Materials as a Benchmark for Machine-Learned Interatomic Potentials
by: Fragapane, Natascia L., et al.
Published: (2025)

Visible-Light Photocatalytic Degradation of Cresols using Sustainable 3D-Printed Bi4O5I2-Hematite Scaffold
by: Rawat, Akash, et al.
Published: (2025)

Stoichiometric reconstruction of the Al$_{2}$O$_{3}$(0001) surface
by: Hütner, Johanna I., et al.
Published: (2024)

Stabilization of Mn4+ in synthetic slags and identification of important slag forming phases
by: Schnickmanna, Alena, et al.
Published: (2024)

Observation of Multiplet Lines in Seeded Stimulated Mn Kα1 X-ray Emission
by: Kroll, Thomas, et al.
Published: (2025)

The Unreconstructed α-Al$_{2}$O$_{3}$(0001) Surface is Inhomogeneous and Rough
by: Hütner-Reisch, Johanna I., et al.
Published: (2026)

Electrochemical performance and diffusion kinetics of a NASICON type Na$_{3.3}$Mn$_{1.2}$Ti$_{0.75}$Mo$_{0.05}$(PO$_4$)$_3$/C cathode for low-cost sodium-ion batteries
by: Sharma, Madhav, et al.
Published: (2025)

Improved Electrochemical Performance and Diffusion kinetics by Boron-doping in Na$_{0.66}$Mn$_{0.8}$Fe$_{0.2}$O$_{2}$ Layered Cathodes for Sodium-Ion Batteries
by: Pati, Jayashree, et al.
Published: (2026)

Phase transitions in KNbO3: symmetry analysis and first principles calculations
by: Evarestov, R. A., et al.
Published: (2024)

Stereological 3D modeling of nano-scale catalyst particles using TEM projections
by: Fuchs, Lukas, et al.
Published: (2025)

Prediction of semi-metallic tetragonal Hf2O3 and Zr2O3 from first-principles
by: Xue, Kan-Hao, et al.
Published: (2012)

The phase stability of large-size nanoparticle alloy catalysts at ab initio quality using a nearsighted force-training approach
by: Zeng, Cheng, et al.
Published: (2023)

H2O and CO2 sorption in ion exchange sorbents: distinct interactions in amine versus quaternary ammonium materials
by: Tomaraei, Golnaz Najaf, et al.
Published: (2025)