VASP:
1. B. Andriyevsky, K. Doll, and T. Jacob, "Ab initio molecular dynamics study of lithium diffusion in tetragonal Li7La3Zr2O12," Materials Chemistry and Physics, vol. 185, pp. 210-217, 2017. [Full-text]
2. L. J. Miara, S. P. Ong, Y. Mo, W. D. Richards, Y. Park, J.-M. Lee, et al., "Effect of Rb and Ta Doping on the Ionic Conductivity and Stability of the Garnet Li7+ 2 x–y (La3–x Rb x)(Zr2–y Ta y) O12 (0≤ x≤ 0.375, 0≤ y≤ 1) Superionic Conductor: A First Principles Investigation," Chemistry of Materials, vol. 25, pp. 3048-3055, 2013. [Full-text]
3. L. J. Miara, W. D. Richards, Y. E. Wang, and G. Ceder, "First-principles studies on cation dopants and electrolyte| cathode interphases for lithium garnets," Chemistry of Materials, vol. 27, pp. 4040-4047, 2015. [Full-text]
4. F. Bianchini, H. Fjellvåg, and P. Vajeeston, "A first-principle investigation of the Li diffusion mechanism in the super-ionic conductor lithium orthothioborate Li3BS3 structure," Materials Letters, vol. 219, pp. 186-189, 2018. [Full-text]
5. M. T. Dove, "An introduction to atomistic simulation methods," Seminarios de la SEM, vol. 4, pp. 7-37, 2008. [Full-text]
6. N. J. de Klerk, E. van der Maas, and M. Wagemaker, "Analysis of diffusion in solid state electrolytes through MD-simulations, improvement of the Li-ion conductivity in\beta-Li3PS4 as an example," arXiv preprint arXiv:1712.06962, 2017. [Full-text]
7. J. Jung, M. Cho, and M. Zhou, "Density functional theory study of the mechanism of Li diffusion in rutile RuO2," AIP Advances, vol. 4, p. 017104, 2014. [Full-text]
8. W. D. Richards, T. Tsujimura, L. J. Miara, Y. Wang, J. C. Kim, S. P. Ong, et al., "Design and synthesis of the superionic conductor Na 10 SnP 2 S 12," Nature communications, vol. 7, p. 11009, 2016. [Full-text]
9. L. Buannic, B. Orayech, J.-M. López Del Amo, J. Carrasco, N. A. Katcho, F. d. r. Aguesse, et al., "Dual substitution strategy to enhance Li+ ionic conductivity in Li7La3Zr2O12 solid electrolyte," Chemistry of Materials, vol. 29, pp. 1769-1778, 2017. [Full-text]
10. A. B. Santibáñez-Mendieta, C. Didier, K. K. Inglis, A. J. Corkett, M. J. Pitcher, M. Zanella, et al., "La3Li3W2O12: Ionic Diffusion in a Perovskite with Lithium on both A-and B-Sites," Chemistry of Materials, vol. 28, pp. 7833-7851, 2016. [Full-text]
11. W. Li, G. Wu, C. M. Araújo, R. H. Scheicher, A. Blomqvist, R. Ahuja, et al., "Li+ ion conductivity and diffusion mechanism in α-Li3N and β-Li3N," Energy & environmental science, vol. 3, pp. 1524-1530, 2010. [Full-text]
12. K. Fujimura, A. Kuwabara, H. Moriwake, A. Seko, Y. Koyama, and I. Tanaka, "Analysis of lithium-ion conduction in LISICON-based solid electrolytes by first-principles molecular dynamics simulation," in Meeting Abstracts, 2012, pp. 1195-1195. [Full-text]
13. I. E. Rosłoń, "Simulation of lithium distribution and diffusion pathways in Li6PS5X (X = Cl, Br, I) and Li7PX6 (X = S, Se) by means of ab-initio molecular dynamics," Bachelor thesis, 2016. [Full-text]
14. H. M. Chen, C. Maohua, and S. Adams, "Stability and ionic mobility in argyrodite-related lithium-ion solid electrolytes," Physical Chemistry Chemical Physics, vol. 17, pp. 16494-16506, 2015. [Full-text]
15. D. O. Shin, K. Oh, K. M. Kim, K.-Y. Park, B. Lee, Y.-G. Lee, et al., "Synergistic multi-doping effects on the Li 7 La 3 Zr 2 O 12 solid electrolyte for fast lithium ion conduction," Scientific reports, vol. 5, p. 18053, 2015. [Full-text]
16. J. R. Rustad, "The effect of tetrahedral versus octahedral network-blocking atom substitutions on lithium ion conduction in LLZO garnet," arXiv preprint arXiv:1605.08598, 2016. [Full-text]
17. M. M. Islam, T. Bredow, and P. Heitjans, "The ionic conductivity in lithium-boron oxide materials and its relation to structural, electronic and defect properties: insights from theory," Journal of Physics: Condensed Matter, vol. 24, p. 203201, 2012. [Full-text]
18. T. Bredow and M. M. Islam, "Theoretical investigation of one-two-and three-dimensional Li diffusion in solids." [Full-text]
19. R. Jalem, M. Nakayama, T. Kasuga, and K. Kanamura, "Ab Initio Molecular Dynamics Study of Garnet-Type Li7-XLa3Zr2-XTaxO12 (0≤ x≤ 2)," in Meeting Abstracts, 2013, pp. 577-577. [Full-text]
20. R. Jalem, M. Nakayama, W. Manalastas Jr, J. A. Kilner, R. W. Grimes, T. Kasuga, et al., "Insights into the lithium-ion conduction mechanism of garnet-type cubic Li5La3Ta2O12 by ab-initio calculations," The Journal of Physical Chemistry C, vol. 119, pp. 20783-20791, 2015. [Full-text]