508 citations
- Institute for Research in Fundamental SciencesIR469 papers
- California Institute of TechnologyUS393 papers
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37 papers · 1 filter
Evaluating SCAN and rSCAN meta-GGA functionals for predicting transition temperatures in antiferromagnetic materials
Nafise Rezaei, Mojtaba Alaei, Artem R. Oganov
Recent advancements in exchange-correlation functionals within density functional theory highlight the need for rigorous validation across diverse types of materials properties. In…
Origin of -type antiferromagnetism and chiral split magnons in altermagnetic -MnTe
Mojtaba Alaei, Pawel Sobieszczyk, Andrzej Ptok +3
The origin of the -type antiferromagnetic ordering, characterized by ferromagnetic layers coupling antiferromagnetically, in the prototype semiconductor altermagnet -MnTe has…
Optimizing Supercell Structures for Heisenberg Exchange Interaction Calculations
Mojtaba Alaei, Artem R. Oganov
In this paper, we introduce an efficient, linear algebra-based method for optimizing supercell selection to determine Heisenberg exchange parameters from DFT calculations. A widely…
Discovery of Novel Silicon Allotropes with Optimized Band Gaps to Enhance Solar Cell Efficiency through Evolutionary Algorithms and Machine Learning
Mostafa Yaghoobi, Mojtaba Alaei, Mahtab Shirazi +2
In the pursuit of advancing solar energy technologies, this study presents 20 direct and quasi-direct band gap silicon crystalline semiconductors that satisfy the Shockley-Queisser…
Vacancy-related color centers in twodimensional silicon carbide monolayers
M. Mohseni, I. Abdolhosseini Sarsari, S. Karbasizadeh +4
Basic vacancy defects in twodimensional silicon carbide (2D-SiC) are examined by means of density functional theory calculations to explore their magneto-optical properties as well…
A deep investigation of NiO and MnO through the first principle calculations and Monte Carlo simulations
Mojtaba Alaei, Homa Karimi
In this study, we use Hubbard-Corrected density functional theory (DFT+) to derive spin model Hamiltonians consisting of Heisenberg exchange interactions up to the fourth neares…