Computational Condensed Matter Physics

Roxana Margine Research Group

41. arXiv:arXiv:2311.18478 (2023) BCS superconductivity in ionic hydrides using chemical capacitor setup, P. Szudlarek, C. Renskers, E. R. Margine, and W. Grochala
40. arXiv:2310.00056 (2023) Full-bandwidth anisotropic Migdal-Eliashberg theory and its application to superhydrides, R. Lucrezi, P. P. Ferreira, S. Hajinazar, H. Mori, H. Paudyal, E. R. Margine, and C. Heil
39. npj Comput. Mater. 9, 156 (2023) Electron-phonon physics from first principles using the EPW code, H. Lee, S. Poncé, K. Bushick, S. Hajinazar, J. Lafuente-Bartolomé, J. Leveillee, C. Lian, J.-M. Lihm, F. Macheda, H. Mori, H. Paudyal, W. H. Sio, S. Tiwari, M. Zacharias, X. Zhang, N. Bonini, E. Kioupakis, E. R. Margine, and F. Giustino
38. J. Mater. Chem. C 11, 10016 (2023) Silvanite AuAgTe4: a rare case of gold superconducting material, Y. Amiel, G. P. Kafle, E. V. Komleva, E. Greenberg, Y. S. Ponosov, S. Chariton, B. Lavina, D. Zhang, A. Palevski, A. V. Ushakov, H. Mori, D. I. Khomskii, I. I. Mazin, S. V. Streltsov, E. R. Margine, and G. Kh. Rozenberg
37. npj Comput. Mater. 9, 66 (2023) Electron-phonon coupling and spin fluctuations in the Ising superconductor NbSe2, S. Das, H. Paudyal, E. R. Margine, D. F. Agterberg, and I. I. Mazin
36. Phys. Chem. Chem. Phys. 25, 7344 (2023) Thermodynamic stability of Li-B-C compounds from first principles, S. Kharabadze, M. Meyers, C. R. Tomassetti, E. R. Margine, I. I. Mazin, and A. N. Kolmogorov
35. Phys. Rev. Materials 6, 084801 (2022) Ab initio study of Li-Mg-B superconductors, G. P. Kafle, C. R. Tomassetti, I. I. Mazin, A. N. Kolmogorov, and E. R. Margine
34. J. Mater. Chem. C 10, 7917 (2022) Superconducting properties in doped 2M-WS2 from first principles, H. Paudyal and E. R. Margine
33. J. Condens. Matter Phys. 34, 183002 (2022) The 2021 Room-Temperature Superconductivity Roadmap, L. Boeri, R. G. Hennig, P. J. Hirschfeld, G. Profeta, A. Sanna, E. Zurek, W. E. Pickett, M. Amsler, R. Dias, M. Eremets, C. Heil, R. Hemley, H. Liu, Y. Ma, C. Pierleoni, A. Kolmogorov, N. Rybin, D. Novoselov, V. I. Anisimov, A. R. Oganov, C. J. Pickard, T. Bi, R. Arita, I. Errea, C. Pellegrini, R. Requist, E. K. U. Gross, E. R. Margine, S. R. Xie, L. Fanfarillo, G. R. Stewart, J. J. Hamlin, V. Stanev, R. S. Gonnelli, E. Piatti, D. Romanin, D. Daghero, R. Valenti
32. Phys. Rev. Research 3, 043022 (2021) First-principles predictions of Hall and drift mobilities in semiconductors, S. Poncé, F. Macheda, E. R. Margine, N. Marzari, N. Bonini, and F. Giustino
31. Phys. Rev. B 102, 205139 (2020) Ultrafast dynamics in the high-symmetry and in the charge density wave phase of 2H-NbSe2, A. Anikin, R. D. Schaller, G. P. Wiederrecht, E. R. Margine, I. I. Mazin, and G. Karapetrov
30. J. Mater. Chem. C (2020) Electronic, vibrational, and electron-phonon coupling properties in SnSe2 and SnS2 under pressure, G. P. Kafle, H. Paudyal, C. Heil, and E. R. Margine
29. Phys. Rev. B 101, 214515 (2020) Superconducting properties of MoTe2 from ab initio anisotropic Migdal-Eliashberg theory, H. Paudyal, S. Poncé, F. Giustino, and E. R. Margine
28. Comput. Phys. Commun. 235, 221 (2019) BOPfox program for tight-binding and analytic bond-order potential calculations, T. Hammerschmidt, B. Seiser, M. E. Ford, A. N. Ladines, S. Schreiber, N. Wang, J. Jenke, Y. Lysogorskiy, C. Teijeiro, M. Mrovec, M. Cak, E. R. Margine, D. G. Pettifor, and R. Drautz
27. Phys. Rev. Lett. 121, 027003 (2018) Unusual Pressure-Induced Periodic Lattice Distortion in SnSe2, J. Ying, H. Paudyal, C. Heil, X.-J. Chen, V. V. Struzhkin, and E. R. Margine
26. Phys. Rev. B 97, 121201(R) (2018) Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors, S. Poncé, E. R. Margine, and F. Giustino
25. Phys. Rev. Lett. 119, 087003 (2017) Origin of Superconductivity and Latent Charge Density Wave in NbS2, C. Heil, S. Poncé, H. Lambert, M. Schlipf, E. R. Margine, and F. Giustino
24. J. Phys.: Condens. Matter 29, 325501 (2017) Evolution of the topologically protected surface states in superconductor β-Bi2Pd from the three-dimensional to the two-dimensional limit, B. T. Wang and E. R. Margine
23. Phys. Rev. B 95, 014512 (2017) Electron-phonon coupling and pairing mechanism in β-Bi2Pd centrosymmetric superconductor, Jing-Jing Zheng and E. R. Margine
22. Comput. Phys. Commun. 209, 116 (2016) EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions, S. Poncé, E. R. Margine, C. Verdi, and F. Giustino
21. Phys. Rev. B 94, 064509 (2016) First-principles calculations of the superconducting properties in Li-decorated monolayer graphene within the anisotropic Migdal-Eliashberg formalism, Jing-Jing Zheng and E. R. Margine
20. Scientific Reports 6, 21414 (2016) Electron-phonon interaction and pairing mechanism in superconducting Ca-intercalated bilayer graphene, E. R. Margine, H. Lambert, and F. Giustino
19. Carbon 94, 74 (2015) Electronic transport properties of selected carbon π-bowls with different size, curvature and solid state packing, B. T. Wang, M. A. Petrukhina, and E. R. Margine
18. Phys. Rev. B 89, 235134 (2014) Competition between crystal-field, overlap and three-center contributions in HN eigenspectra, E. R. Margine and D. G. Pettifor
17. Phys. Rev. B 90, 014518 (2014) Two-gap superconductivity in heavily n-doped graphene: ab-initio Migdal-Eliashberg theory, E. R. Margine and F. Giustino
16. Phil. Mag. 93, 3907(2013) Size versus electronic factors in transition metal carbides and TCP phase stability, D. G. Pettifor, B. Seiser, E. R. Margine, A. N. Kolmogorov, and R. Drautz
15. Phys. Rev. B 87, 024505 (2013) Anisotropic Migdal-Eliashberg theory using Wannier functions, E. R. Margine, and F. Giustino
14. Phys. Rev. Lett. 109, 075501 (2012) Pressure-driven evolution of the covalent network in CaB6, A. N. Kolmogorov, S. Shah, E. R. Margine, A. K. Kleppe, and A. P. Jeaphcoat
13. Science 337, 209 (2011) Dislocation-driven deformations in graphene, J. H. Warner, E. R. Margine, M. Mukai, A. W. Robertson, F. Giustino, and A. I. Kirkland
12. Phys. Rev. B 84, 155120 (2011) Development of orthogonal tight-binding models for Ti-C and Ti-N systems, E. R. Margine, A. N. Kolmogorov, M. Reese, M. Mrovec, C. Elsässer, B. Meyer, R. Drautz, and D. G. Pettifor
11. Appl. Phys. Lett. 98, 081901 (2011) Possible routes for synthesis of new boron-rich Fe-B and Fe1-xCrxB4 compounds, A. F. Bialon, T. Hammerschmidt, R. Drautz, S. Shah, E. R. Margine, and A. N. Kolmogorov
10. Phys. Rev. Lett. 105, 217003 (2010) New superconducting and semiconducting Fe-B compounds predicted with an ab initio evolutionary search, A. N. Kolmogorov, S. Shah, E. R. Margine, A. F. Bialon, T. Hammerschmidt, R. Drautz
9. Phys. Status Solidi B 247, 2962 (2010) Conductance of functionalized nanotubes, graphene and nanowires: from ab initio to mesoscopic physics, X. Blase, C. Adessi, B. Biel, A. Lopez-Bezanilla, M.-V. Fernandez-Serra, E. R. Margine, F. Triozon, and S. Roche
8. Appl. Phys. Lett. 94, 173103 (2009) Resonant spin-filtering in cobalt-decorated nanotubes, X. Blase and E. R. Margine
7. Appl. Phys. Lett. 93, 192510 (2008) Ab initio study of electron-phonon coupling in boron-doped SiC, E. R. Margine and X. Blase
6. Nano. Lett. 8, 3315 (2008) Thermal stability of graphene and carbon nanotubes functionalization, E. R. Margine, M.-L. Bocquet, and X. Blase
5. Phys. Rev. Lett. 99, 196803 (2007) Reciprocal space constraints create real-space anomalies in the doping response of carbon nanotubes, E. R. Margine, P. E. Lammert, and V. H. Crespi
4. Phys. Rev. B 76, 115436 (2007) Theory of genus reduction in alkali-induced graphitization of nanoporous carbon, E. R. Margine, A. N. Kolmogorov, D. Stojkovic, J. O. Sofo, and V. H. Crespi
3. Phys. Rev. Lett. 96, 196803 (2006) Universal behavior of nearly free electron states in carbon nanotubes, E. R. Margine, and V. H. Crespi
2. Science 311, 1583 (2006) Microstructured optical fibers as high-pressure microfluidic reactors, P. J. A. Sazio, A. Amezcua-Correa, C. E. Finlayson, T. J. Scheidemantel, N. F. Baril, B. R. Jackson, D.-J. Won, F. Zhang, E. R. Margine, V. Gopalan, V. H. Crespi, and J. V. Badding
1. Phys. Rev. Lett. 90, 257403 (2003) Chemically doped double-walled carbon nanotubes: Cylindrical molecular capacitors, G. Chen, S. Bandow, E. R. Margine, C. Nisoli, A. N. Kolmogorov, V. H. Crespi, R. Gupta, G. Sumanasekera, S. Iijima, and P. C. Eklund