35 citations · 55 across the 11 of their papers we have counts for
9 papers · 1 filter
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…
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…
Magnetic, Structural, and Electronic Properties of CrOCl with the PBE Functional
Brahim Marfoua, Mohammad Amirabbasi, Marcus Ekholm
CrOCl is a van der Waals-layered insulator with an antiferromagnetic ground state, making it a promising platform for exfoliation and the exploration of low-dimensional magnetism.…
Effect of biquadratic magnetic exchange interaction in the 2D antiferromagnets MPS_3 (M = Mn, Fe, Co, Ni)
Mohammad Amirabbasi, Peter Kratzer
The two-dimensional van der Waals (vdW) materials MPS_3(M = Mn, Fe, Co, Ni) display antiferromagnetic ordering of the magnetic moments at the transition metal ions. The possibility…
Lattice Distortions and Magnetic Interactions in Single-Layer VOCl
Mohammad Amirabbasi, Marcus Ekholm
Atomically thin layers exfoliated from magnetic van der Waals layered materials are currently of high interest in solid state physics. VOCl is a quasi-two-dimensional layered antif…
Orbital and magnetic ordering in single-layer FePS3: A DFT+U study
Mohammad Amirabbasi, Peter Kratzer
Among the numerous 2D system that can be prepared via exfoliation, iron phosphorus trisulfide (FePS3) attracts a lot of attention recently due to its broad-range photoresponse, its…
Ab initio determination of magnetic ground state of pyrochlore YMnO
Mohammad Amirabbasi, Mojtaba Alaei
There are two discrepant experimental results on the magnetic ground state of YMnO, one study proposes a spin glass state, while another introduces the material a…