Mohammad Amirabbasi

activity

20182026

most citedOrbital and magnetic ordering in single-layer FePS3: A DFT+U study

35 citations · 55 across the 11 of their papers we have counts for

collaborators

11 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

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

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.…

cond-mat.mtrl-sci2024★ 11 cited

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…

cond-mat.mtrl-sci2023★ 6 cited

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…

cond-mat.str-el2022

$Ab initio$ description of magnetic properties of spin-glass pyrochlore NaSrMn $_{2}$ F $_{7}$

Mohammad Amirabbasi

In this study, I have investigated the magnetic and critical properties of manganese pyrochlore fluoride NaSrMn $_{2}$ F $_{7}$ , which exhibits a glass transition at T $_{f}$ $=$ 2.…

cond-mat.mtrl-sci2022★ 35 cited

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…

cond-mat.mtrl-sci2020★ 1 cited

Ab initio determination of magnetic ground state of pyrochlore Y $_{2}$ Mn $_{2}$ O $_{7}$

Mohammad Amirabbasi, Mojtaba Alaei

There are two discrepant experimental results on the magnetic ground state of Y $_{2}$ Mn $_{2}$ O $_{7}$ , one study proposes a spin glass state, while another introduces the material a…

physics.comp-ph2018★ 2 cited

Crossover between tricritical and Lifshitz points in pyrochlore FeF $_{3}$

Mohammad Amirabbasi, Nafiseh Rezaei, Mojtaba Alaei +2

Pyrochlore FeF $_{3}$ (pyr-FeF $_{3}$ ) is a Heisenberg anti-ferromagnetic (AF) with a magnetic susceptibility deviating from the Curie-Weiss law, even at the room temperature. This c…

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​

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

Magnetic, Structural, and Electronic Properties of CrOCl with the PBE Functional

Effect of biquadratic magnetic exchange interaction in the 2D antiferromagnets MPS_3 (M = Mn, Fe, Co, Ni)

Lattice Distortions and Magnetic Interactions in Single-Layer VOCl

Ab initio description of magnetic properties of spin-glass pyrochlore NaSrMn2​F7​

Orbital and magnetic ordering in single-layer FePS3: A DFT+U study

Ab initio determination of magnetic ground state of pyrochlore Y2​Mn2​O7​

Crossover between tricritical and Lifshitz points in pyrochlore FeF3​

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 $_{3}$

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

$Ab initio$ description of magnetic properties of spin-glass pyrochlore NaSrMn $_{2}$ F $_{7}$

Ab initio determination of magnetic ground state of pyrochlore Y $_{2}$ Mn $_{2}$ O $_{7}$

Crossover between tricritical and Lifshitz points in pyrochlore FeF $_{3}$