Publications [LaTeX]

Papers

International Journals

1 - Rare-earth magnetic nitride perovskites
J.A. Flores-Livas, R. Sarmiento-Pérez, S. Botti, S. Goedecker, and M.A.L. Marques
J. Phys.: Materials 2, 025003 (2019)

2 - High-pressure phases of VO₂ from the combination of Raman scattering and ab initio structural search
V. Balédent, T.F.T. Cerqueira, R. Sarmiento-Pérez, A. Shukla, C. Bellin, M. Marsi, J.-P. Itié, M. Gatti, M.A.L. Marques, S. Botti, and J.-P. Rueff
Phys. Rev. B 97, 024107 (2018)

3 - Efficient first-principles prediction of solid stability: Towards chemical accuracy
Y. Zhang, D.A. Kitchaev, J. Yang, T. Chen, S.T. Dacek, R. Sarmiento-Pérez, M.A.L. Marques, H. Peng, G. Ceder, J.P. Perdew, and J. Sun
NPJ Comput. Mater. 4, 9 (2018)

4 - Novel crystal structures for lithium-silicon alloy predicted by minima hopping method
I. Valencia-Jaime, R. Sarmiento-Pérez, S. Botti, M.A.L. Marques, M. Amsler, S. Goedecker, and A.H. Romero
J. Alloys Compd. 655, 147-154 (2016)

5 - Optimized Exchange and Correlation Functional for the Calculation of Energies of Formation
R. Sarmiento-Pérez, S. Botti, and M.A.L. Marques
J. Chem. Theory Comput. 11, 3844-3850 (2015)

6 - Novel phases of lithium-aluminum binaries from first-principles structural search
R. Sarmiento-Pérez, T.F.T. Cerqueira, I. Valencia-Jaime, M. Amsler, S. Goedecker, A.H. Romero, S. Botti, and M.A.L. Marques
J. Chem. Phys. 142, 024710 (2015)

7 - Prediction of Stable Nitride Perovskites
R. Sarmiento-Pérez, T.F.T. Cerqueira, Sabine Körbel, Silvana Botti, and M.A.L. Marques
Chem. Mater. 27, 5957-5963 (2015)

8 - Optical properties of Cu-chalcogenide photovoltaic absorbers from self-consistent GW and the Bethe-Salpeter equation
S. Körbel, D. Kammerlander, R. Sarmiento-Pérez, C. Attaccalite, M.A.L. Marques, and S. Botti
Phys. Rev. B 91, 075134 (2015)

9 - Materials design on-the-fly
T.F.T. Cerqueira, R. Sarmiento-Pérez, M. Amsler, F. Nogueira, S. Botti, and M.A.L. Marques
J. Chem. Theory Comput. 11, 3955-3960 (2015)

10 - Band alignment and local structure of CIGS alloys from combining X-ray absorption spectroscopy and ab initio calculations
R. Sarmiento-Pérez, S. Botti, C.S. Schnohr, I. Lauermann, A. Rubio, and B. Johnson
J. Appl. Phys. 116, 093703 (2014)

11 - Sodium-gold binaries: novel structures for ionic compounds from ab initio structural search
R. Sarmiento-Pérez, T.F.T. Cerqueira, I. Valencia-Jaime, M. Amsler, S. Goedecker, S. Botti, M.A.L. Marques, and A.H. Romero
New J. of Phys. 15, 115007 (2013)

12 - The crystal structure of the p-type transparent conductive oxide CuBO₂
T.F.T. Cerqueira, R. Sarmiento-Pérez, F. Trani, M. Amsler, S. Goedecker, M.A.L. Marques, and S. Botti
MRS Communications 3, 157-160 (2013)