211 citations · 533 across the 7 of their papers we have counts for
6 papers · 1 filter
First-principles predictions of Hall and drift mobilities in semiconductors
Samuel Ponce, Francesco Macheda, Elena Roxana Margine +3
Significant progress on parameter-free calculations of carrier mobilities in real materials has been made during the past decade; however, the role of various approximations remain…
Electronic, vibrational, and electron-phonon coupling properties in SnSe and SnS under pressure
Gyanu Prasad Kafle, Christoph Heil, Hari Paudyal +1
The tin-selenide and tin-sulfide classes of materials undergo multiple structural transitions under high pressure leading to periodic lattice distortions, superconductivity, and to…
Unusual pressure-induced periodic lattice distortion in SnSe
Jianjun Ying, Hari Paudyal, Christoph Heil +3
We performed high pressure x-ray diffraction (XRD), Raman, and transport measurements combined with first-principles calculations to investigate the behavior of tin diselenide (SnS…
Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors
Samuel Ponce, Elena R. Margine, Feliciano Giustino
We probe the accuracy limit of {\it ab initio} calculations of carrier mobilities in semiconductors, within the framework of the Boltzmann transport equation. By focusing on the pa…
Possible routes for synthesis of new boron-rich Fe-B and Fe(1-x)Cr(x)B4 compounds
A. F. Bialon, T. Hammerschmidt, R. Drautz +3
We use ab initio calculations to examine thermodynamic factors that could promote the formation of recently proposed unique oP10-FeB4 and oP12-FeB2 compounds. We demonstrate that t…
New Superconducting and Semiconducting Fe-B Compounds Predicted with an Ab Initio Evolutionary Search
A. N. Kolmogorov, S. Shah, E. R. Margine +3
New candidate ground states at 1:4, 1:2, and 1:1 compositions are identified in the well-known Fe-B system via a combination of ab initio high-throughput and evolutionary searches.…