Cover Image

Why hole polaron formation on oxygen is limiting the Fermi level in Fe acceptor doped BaTiO$_{3}$ under oxidizing conditions

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Amirabbasi, Mohammad, Erdem, Emre, Sudarikov, Denis, Rohrer, Jochen, Klein, Andreas, Albe, Karsten
Format:	Preprint
Published:	2026
Subjects:	Materials Science
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Electron Polaron at Neutral 180$^\circ$ Domain Wall in PbTiO$_3$: Stability, Trapping Energies, and Transverse Polarization
by: Amirabbasi, Mohammad, et al.
Published: (2026)

First-principles investigation of small polarons in rhombohedral NaNbO$_{3}$
by: Amirabbasi, Mohammad, et al.
Published: (2026)

Structure-property relations of silicon oxycarbides studied using a machine learning interatomic potential
by: Leimeroth, Niklas, et al.
Published: (2024)

Structure–property relations of silicon oxycarbides studied using a machine learning interatomic potential
by: Niklas Leimeroth, et al.
Published: (2024)

Mo–Si Alloys Studied by Atomistic Computer Simulations Using a Novel Machine‐Learning Interatomic Potential: Thermodynamics and Interface Phenomena
by: Olena Lenchuk, et al.
Published: (2024)

How semiconducting are ferroelectrics: The fundamental, optical and transport gaps of Na$_{0.5}$Bi$_{0.5}$TiO$_3$-BaTiO$_3$ and NaNbO$_{3}$
by: Hu, Pengcheng, et al.
Published: (2026)

Modelling atomic and nanoscale structure in the silicon-oxygen system through active machine learning
by: Erhard, Linus C., et al.
Published: (2023)

Defect thermodynamics of orthorhombic Ba$_2$In$_2$O$_5$: First-principles calculations on the role of oxygen dumbbell interstitials
by: Sciotto, Rachele, et al.
Published: (2025)

Understanding phase transitions of $α$-quartz under dynamic compression conditions by machine-learning driven atomistic simulations
by: Erhard, Linus C., et al.
Published: (2024)

Machine-learning interatomic potentials from a users perspective: A comparison of accuracy, speed and data efficiency
by: Leimeroth, Niklas, et al.
Published: (2025)

Impact of charge transition levels on grain boundary properties in acceptor doped oxide ceramics: A phase-field study
by: Wang, Kai, et al.
Published: (2026)

Coupling between small polarons and ferroelectricity in BaTiO3
by: Joseph, Darin, et al.
Published: (2025)

Chemo-mechanical coupling stabilizes mixed $\mathrm{Ag}_{x}\mathrm{Cu}_{1-x}\mathrm{GaSe}_{2}$ solar-cell absorbers: Insights from Monte-Carlo simulations assisted by ab initio informed machine-learning potentials
by: Karanikolas, Vasilios, et al.
Published: (2026)

Origin of the tetragonal-to-hexagonal phase transitions in Fe-doped BaTiO$_3$
by: Li, Zhiyuan, et al.
Published: (2026)

Dataset and trained potential used for: "Chemo-mechanical coupling stabilizes mixed Ag$_{x}$Cu$_{1-x}$GaSe$_2$ solar-cell absorbers: Insights from Monte-Carlo simulations assisted by ab initio informed machine-learning potentials"
by: Karanikolas, Vasilios, et al.
Published: (2026)

A defect-chemistry-informed phase-field model of grain growth in oxide ceramics: application to Fe-doped SrTiO3
by: Wang, Kai, et al.
Published: (2024)

Inter-defect interactions, oxygen-vacancy distribution, and oxidation in acceptor-doped ABO3 perovskites
by: Putilov, L. P., et al.
Published: (2025)

Polaron-assisted dielectric relaxation processes in donor-doped BaTiO3-based ceramics
by: Rosa, T. H. T., et al.
Published: (2024)

Effect of different ionic valence state doping on the structure and characteristic of BiFeO 3 ‐BaTiO 3 ‐based ceramics
by: Xiangtai Guo, et al.
Published: (2024)

Grain Boundary Transport in the Argyrodite‐Type Li6PS5Br Solid Electrolyte: Influence of Misorientation and Anion Disorder on Li Ion Mobility
by: Marcel Sadowski, et al.
Published: (2024)

Microscopic Origin of Polarization-Controlled Magnetization Switching in FePt/BaTiO$_3$
by: Qurat-ul-ain, et al.
Published: (2026)

Lattice Distortion Induced Ta‐doped BaTiO 3 for Efficient Photocatalytic Water Splitting for Hydrogen Production
by: Zishuang Guo, et al.
Published: (2024)

Enhanced electrical reliability of Zr‐doped BaTiO 3 nanoceramics: First‐principle calculations and experimental studies
by: Weichen Zhang, et al.
Published: (2024)

Impact of Ge, Ga, and Al doping on the mechanical and electronic properties of Cr$_3$Si: insights from first-principles calculations
by: Karbasizadeh, Siavash, et al.
Published: (2024)

Interplay between Ferroelectricity and Metallicity in BaTiO$_3$
by: Michel, Veronica F., et al.
Published: (2021)

Optical Control of the Thermal Conductivity in BaTiO 3
by: Claudio Cazorla, et al.
Published: (2025)

Asymmetry of the Ferroelectric Phase Transition in BaTiO 3
by: Asaf Hershkovitz, et al.
Published: (2025)

Effect of Stoichiometry on the Structure and Polarization of BaTiO3
by: Ashley E. Cavanagh, et al.
Published: (2025)

Theoretical and Experimental Study of Doping BaTiO 3 with Cu and Fe to Boost Piezocatalytic Activity
by: Peshawa H. Mahmood, et al.
Published: (2025)

Oxygen vacancies in BaTiO3 based ferroelectrics: electron doping, history dependence of Tc and domain wall pinning
by: Cordero, Francesco, et al.
Published: (2024)

Fermi polarons and beyond
by: Parish, Meera M., et al.
Published: (2023)

Ultrafast decoupling of polarization and strain in ferroelectric BaTiO$_3$
by: Hoang, Le Phuong, et al.
Published: (2025)

BaTiO 3 ‐Based Materials for Electrocatalytic Water Splitting
by: Binod Raj KC, et al.
Published: (2026)

Subsurface State Bilayer in Tetragonal Ferroelectric BaTiO3
by: Junhao Chen, et al.
Published: (2025)

Microstructural properties of BaTiO3 ceramics and thin films
by: Fundora Cruz A. et al
Published: (2000)

Ferroelectricity in Single‐Crystalline BaTiO 3 Nanodisks on Silicon
by: Ibukun Olaniyan, et al.
Published: (2025)

Influence of Al‐doped SrTiO 3 cores on hydrogen evolution from SrTiO 3 /TiO 2 core‒shell catalysts
by: Wenjia Song, et al.
Published: (2025)

Effect of biquadratic magnetic exchange interaction in the 2D antiferromagnets MPS_3 (M = Mn, Fe, Co, Ni)
by: Amirabbasi, Mohammad, et al.
Published: (2024)

Voltage-Controlled Rotation of Magnetic Anisotropy in the Ni90Fe10/BaTiO3(001) Heterostructure
by: Begué, A., et al.
Published: (2025)

Enhanced piezoelectric performance and depolarization temperature in BiFeO 3 ‒BaTiO 3 piezoelectric ceramics
by: Huitao Guo, et al.
Published: (2025)