24 citations · 39 across the 8 of their papers we have counts for
6 papers · 1 filter
Controlling nitrogen incorporation in (Eu,Ba,Ca)TiO-derived perovskite-type oxynitrides through Fermi Level Engineering
Margarida Barroso, Marie Neumann, Rachele Sciotto +16
Defect states directly influence not only functional properties, but also oxynitride formation during ammonolysis. Along with structural stability and charge balance, these defects…
Electron Polaron at Neutral 180 Domain Wall in PbTiO: 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 domain walls in tetragonal PbTiO.…
Why hole polaron formation on oxygen is limiting the Fermi level in Fe acceptor doped BaTiO under oxidizing conditions
Mohammad Amirabbasi, Emre Erdem, Denis Sudarikov +3
Oxidizing Fe-doped BaTiO is commonly expected to convert substitutional Fe acceptors into formal Fe centers. Yet, the experimentally accessible picture based on e…
First-principles investigation of small polarons in rhombohedral NaNbO
Mohammad Amirabbasi, Lorenzo Villa, Elaheh Ghorbani +2
Sodium niobate (NaNbO) is a perovskite oxide and a key component of emerging lead-free antiferroelectric capacitors for high-energy-density applications. However, its perform…
Chemo-mechanical coupling stabilizes mixed 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 has enabled record solar-cell efficiencies (), yet their long-term stability remains in question because initio calculations predict a…
How semiconducting are ferroelectrics: The fundamental, optical and transport gaps of NaBiTiO-BaTiO and NaNbO
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…