Computational Condensed Matter Physics

Roxana Margine Research Group



47. arXiv:2407.16056 (2024) Stability-superconductivity map for compressed Na-intercalated graphite, S. B. Mishra, E. T. Marcial, S. Debata, A. N. Kolmogorov, and E. R. Margine
 
46. arXiv:2407.09347 (2024) First-principles design of ambient-pressure MgxB2C2 and NaxBC superconductors, C. R. Tomassetti, D. Gochitashvili, C. Renskers, E. R. Margine, and A. N. Kolmogorov
 
45. arXiv:2312.10769 (2023) The Wannier-Functions Software Ecosystem for Materials Simulations, A. Marrazzo, S. Beck, E. R. Margine, N. Marzari, A. A. Mostofi, J. Qiao, I. Souza, S. S. Tsirkin, J. R. Yates, and G. Pizzi
 
44. arXiv:2311.18478 (2023) BCS superconductivity in ionic hydrides using chemical capacitor setup, P. Szudlarek, C. Renskers, E. R. Margine, and W. Grochala
 
43. Phys. Scr. 99, 085962 (2024) Investigation of pressure-driven superconductivity in TlInTe2: an ab initio study, C. Renskers and E. R. Margine
 
42. Phys. Rev. B 110, 064505 (2024) Efficient anisotropic Migdal-Eliashberg calculations with the Intermediate Representation basis and Wannier interpolation, H. Mori, T. Nomoto, R. Arita, and E. R. Margine
 
41. J. Mater. Chem. C 12, 4870 (2024) Prospect of high-temperature superconductivity in layered metal borocarbides, C. R. Tomassetti, G. P. Kafle, E. T. Marcial, E. R. Margine, and A. N. Kolmogorov
 
40. Commun. Phys. 7:33 (2024) 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-Bartolome, 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