Karsten Albe

activity

20242026

collaborators

9 papers

cond-mat.mtrl-sci2026

Electron Polaron at Neutral 180 $^{\circ}$ Domain Wall in PbTiO $_{3}$ : Stability, Trapping Energies, and Transverse Polarization

Mohammad Amirabbasi, Jochen Rohrer, Karsten Albe

We use density-functional theory with a Hubbard correction to investigate Ti-centered electron polarons at neutral PbO-centered $18 0^{\circ}$ domain walls in tetragonal PbTiO $_{3}$ .…

cond-mat.mtrl-sci2026

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

Mohammad Amirabbasi, Emre Erdem, Denis Sudarikov +3

Oxidizing Fe-doped BaTiO $_{3}$ is commonly expected to convert substitutional Fe $^{3 +}$ acceptors into formal Fe $^{4 +}$ centers. Yet, the experimentally accessible picture based on e…

cond-mat.mtrl-sci2026

First-principles investigation of small polarons in rhombohedral NaNbO $_{3}$

Mohammad Amirabbasi, Lorenzo Villa, Elaheh Ghorbani +2

Sodium niobate (NaNbO $_{3}$ ) is a perovskite oxide and a key component of emerging lead-free antiferroelectric capacitors for high-energy-density applications. However, its perform…

cond-mat.mtrl-sci2026

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

Vasilios Karanikolas, Delwin Perera, Linus Erhard +2

Alloying Ag into Cu(In,Ga)Se $_{2}$ has enabled record solar-cell efficiencies ( $\sim 23.6%$ ), yet their long-term stability remains in question because initio calculations predict a…

cond-mat.mtrl-sci2026

How semiconducting are ferroelectrics: The fundamental, optical and transport gaps of Na $_{0.5}$ Bi $_{0.5}$ TiO $_{3}$ -BaTiO $_{3}$ and NaNbO $_{3}$

Pengcheng Hu, Nicole Bein, Chinmay Chandan Parhi +7

The energy gap is a fundamental property of materials, directly related to their optical and electronic properties. The energy gap of ferroelectric compounds and its adjustment by…

cond-mat.mtrl-sci2025

Machine-learning interatomic potentials from a users perspective: A comparison of accuracy, speed and data efficiency

Niklas Leimeroth, Linus C. Erhard, Karsten Albe +1

Machine learning interatomic potentials (MLIPs) have massively changed the field of atomistic modeling. They enable the accuracy of density functional theory in large-scale simulat…

Electron Polaron at Neutral 180∘ Domain Wall in PbTiO3​: Stability, Trapping Energies, and Transverse Polarization

Why hole polaron formation on oxygen is limiting the Fermi level in Fe acceptor doped BaTiO3​ under oxidizing conditions

First-principles investigation of small polarons in rhombohedral NaNbO3​

Chemo-mechanical coupling stabilizes mixed Agx​Cu1−x​GaSe2​ solar-cell absorbers: Insights from Monte-Carlo simulations assisted by ab initio informed machine-learning potentials

How semiconducting are ferroelectrics: The fundamental, optical and transport gaps of Na0.5​Bi0.5​TiO3​-BaTiO3​ and NaNbO3​

Machine-learning interatomic potentials from a users perspective: A comparison of accuracy, speed and data efficiency

Electron Polaron at Neutral 180 $^{\circ}$ Domain Wall in PbTiO $_{3}$ : Stability, Trapping Energies, and Transverse Polarization

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

First-principles investigation of small polarons in rhombohedral NaNbO $_{3}$

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

How semiconducting are ferroelectrics: The fundamental, optical and transport gaps of Na $_{0.5}$ Bi $_{0.5}$ TiO $_{3}$ -BaTiO $_{3}$ and NaNbO $_{3}$