Publications (4)
Selenium and the role of defects for photovoltaic applications
Hadeel Moustafa, Jiban Kangsabanik, Fabian Bertoldo +4
We present first principles calculations of the electronic properties of trigonal selenium with emphasis on photovoltaic applications. The band gap and optical absorption spectrum…
Computational exfoliation of atomically thin 1D materials with application to Majorana bound states
Hadeel Moustafa, Peter Mahler Larsen, Morten N. Gjerding +3
We introduce a computational database with calculated structural, thermodynamic, electronic, magnetic, and optical properties of 820 one-dimensional materials. The materials are sy…
Hundreds of new, stable, one-dimensional materials from a generative machine learning model
Hadeel Moustafa, Peder Meisner Lyngby, Jens Jørgen Mortensen +2
We use a generative neural network model to create thousands of new, one-dimensional materials. The model is trained using 508 stable one-dimensional materials from the Computation…
High throughput computational screening for two-dimensional magnetic materials based on experimental databases of three-dimensional compounds
Daniele Torelli, Hadeel Moustafa, Karsten W. Jacobsen +1
We perform a computational screening for two-dimensional magnetic materials based on experimental bulk compounds present in the Inorganic Crystal Structure Database and Crystallogr…