7. Xiao, B., Watanabe, S.: Oxygen vacancy effects on an amorphous-TaO x -based resistance
switch: A first principles study. Nanoscale. 6, 10169–10178 (2014)
8. Xiao, B., Watanabe, S.: Interface structure in Cu/Ta 2 O 5 /Pt resistance switch: A first-principles
study. ACS Appl. Mater. Interfaces. 7, 519–525 (2015)
9. Xiao, B., Yu, X.F., Cheng, J.B.: Atomic insight into the origin of various operation voltages of
cation-based resistance switches. ACS Appl. Mater. Interfaces. 8, 31978–31985 (2016)
10. Xiao, B., Yu, X.F., Watanabe, S.: A comparative study on the diffusion behaviors of metal and
oxygen ions in metal-oxide-based resistance switches via ab initio molecular dynamics simulations. ACS Appl. Electron. Mater. 1, 585–549 (2019)
11. Xiao, B., Watanabe, S.: Moisture effect on the diffusion of Cu ions in Cu/Ta 2 O 5 /Pt and
Cu/SiO 2 /Pt resistances switches: A first-principle study. Sci. Technol. Adv. Mat. 20, 580–588
(2019). https://doi.org/10.1080/14686996.2019.1616222
12. Kresse, G., Furthmüller, J.: Efficiency of ab-initio total energy calculations for metals and
semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6, 15–50 (1996)
13. Kresse, G., Furthmüller, J.: Efficient iterative schemes for ab initio total-energy calculations
using a plane-wave basis set. Phys. Rev. B. 54, 11169 (1996)
14. Kresse, G., Joubert, J.: From ultrasoft pseudopotentials to the projector augmented-wave
method. Phys. Rev. B. 59, 1758 (1999)
15. Wang, Y., Perdew, J.P.: Correlation hole of the spin-polarized electron gas, with exact smallwave-vector and high-density scaling. Phys. Rev. B. 44, 13298 (1991)
16. Brandbyge, M., Mozos, J., Ordejon, P., Taylor, J., Stokbro, K.: Density-functional method for
nonequilibrium electron transport. Phys. Rev. B. 65, 165401 (2002)
17. Terabe, K., Hasegawa, T., Nakayama, T., Aono, M.: Quantized conductance atomic switch.
Nature. 433, 47–50 (2005)
18. Waser, R., Aono, M.: Nanoionics-based resistive switching memories. Nat. Mater. 6, 833–840
(2007)
19. Sawa, A.: Resistive switching in transition metal oxides. Mater. Today. 11, 28–36 (2008)
20. Gu, T.K., Wang, Z.C., Tada, T., Watanabe, S.: First-principles simulations on bulk Ta 2 O 5 and
Cu/Ta 2 O 5 /Pt heterojunction: Electronic structures and transport properties. J. Appl. Phys. 106,
103713 (2009)
21. Gu, T.K., Tada, T., Watanabe, S.: Conductive path formation in the Ta2O5 atomic switch: Firstprinciples analyses. ACS Nano. 4, 6477–6482 (2010)
22. Kim, M.J., Seo, Y., Cruz, M.A., Wiley, B.J.: Metal nanowire felt as a flow-through electrode for
high-productivity electrochemistry. ACS Nano. 13, 6998–7009 (2019). https://doi.org/10.1021/
acsnano.9b02058
23. Gonzalez, J.C., Rodrigues, V., Bettini, J., Rego, L.G.C., Rocha, A.R., Coura, P.Z., Dantas, S.
O., Sato, F., Galvao, D.S., Ugarte, D.: Indication of unusual pentagonal structures in atomic-size
Cu nanowires. Phys. Rev. Lett. 93, 126103 (2004)
24. Zhou, Z., Zhao, J.J., Chen, Z.F., Gao, X.P., Lu, J.P., Schleyer, P.V.R., Yang, C.K.: True
nanocable assemblies with insulating BN nanotube sheaths and conducting Cu nanowire
cores. J. Phys. Chem. B. 110, 2529–2532 (2006)
25. Banno, N., Sakamoto, T., Iguchi, N., Matsumoto, M., Imai, H., Ichihashi, T., Fujieda, S.,
Tanaka, K., Watanabe, S., Yamaguchi, S., Hasegawa, T., Aono, M.: Structural characterization
of amorphous Ta 2 O 5 and SO 2 -Ta 2 O 5 used as solid electrolyte for nonvolatile switches. Appl.
Phys. Lett. 97, 113507 (2010)
26. Lee, S., Kim, J., Kim, S., Kim, S., Park, G.: Hidden structural order in orthorhombic. Phys. Rev.
Lett. 110, 235502 (2013)
27. KC, S., Dong, H., Longo, R.C., Wang, W.C., Xiong, K., Wallace, R.M., Cho, K.: Electronic
properties of InP (001)/HfO 2 (001) interface: Band offsets and oxygen dependence. J. Appl.
Phys. 115, 023703 (2014)
28. Park, G.S., Kim, Y.B., Park, S.Y., Li, X.S., Heo, S., Lee, M.J., Chang, M., Kwon, J.H., Kim,
M., Chung, U.I., Dittmann, R., Waser, R., Kim, K.: In situ observation of filamentary
Atomistic Simulations for Understanding Microscopic Mechanism of. . .
123
switch: A first principles study. Nanoscale. 6, 10169–10178 (2014)
8. Xiao, B., Watanabe, S.: Interface structure in Cu/Ta 2 O 5 /Pt resistance switch: A first-principles
study. ACS Appl. Mater. Interfaces. 7, 519–525 (2015)
9. Xiao, B., Yu, X.F., Cheng, J.B.: Atomic insight into the origin of various operation voltages of
cation-based resistance switches. ACS Appl. Mater. Interfaces. 8, 31978–31985 (2016)
10. Xiao, B., Yu, X.F., Watanabe, S.: A comparative study on the diffusion behaviors of metal and
oxygen ions in metal-oxide-based resistance switches via ab initio molecular dynamics simulations. ACS Appl. Electron. Mater. 1, 585–549 (2019)
11. Xiao, B., Watanabe, S.: Moisture effect on the diffusion of Cu ions in Cu/Ta 2 O 5 /Pt and
Cu/SiO 2 /Pt resistances switches: A first-principle study. Sci. Technol. Adv. Mat. 20, 580–588
(2019). https://doi.org/10.1080/14686996.2019.1616222
12. Kresse, G., Furthmüller, J.: Efficiency of ab-initio total energy calculations for metals and
semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6, 15–50 (1996)
13. Kresse, G., Furthmüller, J.: Efficient iterative schemes for ab initio total-energy calculations
using a plane-wave basis set. Phys. Rev. B. 54, 11169 (1996)
14. Kresse, G., Joubert, J.: From ultrasoft pseudopotentials to the projector augmented-wave
method. Phys. Rev. B. 59, 1758 (1999)
15. Wang, Y., Perdew, J.P.: Correlation hole of the spin-polarized electron gas, with exact smallwave-vector and high-density scaling. Phys. Rev. B. 44, 13298 (1991)
16. Brandbyge, M., Mozos, J., Ordejon, P., Taylor, J., Stokbro, K.: Density-functional method for
nonequilibrium electron transport. Phys. Rev. B. 65, 165401 (2002)
17. Terabe, K., Hasegawa, T., Nakayama, T., Aono, M.: Quantized conductance atomic switch.
Nature. 433, 47–50 (2005)
18. Waser, R., Aono, M.: Nanoionics-based resistive switching memories. Nat. Mater. 6, 833–840
(2007)
19. Sawa, A.: Resistive switching in transition metal oxides. Mater. Today. 11, 28–36 (2008)
20. Gu, T.K., Wang, Z.C., Tada, T., Watanabe, S.: First-principles simulations on bulk Ta 2 O 5 and
Cu/Ta 2 O 5 /Pt heterojunction: Electronic structures and transport properties. J. Appl. Phys. 106,
103713 (2009)
21. Gu, T.K., Tada, T., Watanabe, S.: Conductive path formation in the Ta2O5 atomic switch: Firstprinciples analyses. ACS Nano. 4, 6477–6482 (2010)
22. Kim, M.J., Seo, Y., Cruz, M.A., Wiley, B.J.: Metal nanowire felt as a flow-through electrode for
high-productivity electrochemistry. ACS Nano. 13, 6998–7009 (2019). https://doi.org/10.1021/
acsnano.9b02058
23. Gonzalez, J.C., Rodrigues, V., Bettini, J., Rego, L.G.C., Rocha, A.R., Coura, P.Z., Dantas, S.
O., Sato, F., Galvao, D.S., Ugarte, D.: Indication of unusual pentagonal structures in atomic-size
Cu nanowires. Phys. Rev. Lett. 93, 126103 (2004)
24. Zhou, Z., Zhao, J.J., Chen, Z.F., Gao, X.P., Lu, J.P., Schleyer, P.V.R., Yang, C.K.: True
nanocable assemblies with insulating BN nanotube sheaths and conducting Cu nanowire
cores. J. Phys. Chem. B. 110, 2529–2532 (2006)
25. Banno, N., Sakamoto, T., Iguchi, N., Matsumoto, M., Imai, H., Ichihashi, T., Fujieda, S.,
Tanaka, K., Watanabe, S., Yamaguchi, S., Hasegawa, T., Aono, M.: Structural characterization
of amorphous Ta 2 O 5 and SO 2 -Ta 2 O 5 used as solid electrolyte for nonvolatile switches. Appl.
Phys. Lett. 97, 113507 (2010)
26. Lee, S., Kim, J., Kim, S., Kim, S., Park, G.: Hidden structural order in orthorhombic. Phys. Rev.
Lett. 110, 235502 (2013)
27. KC, S., Dong, H., Longo, R.C., Wang, W.C., Xiong, K., Wallace, R.M., Cho, K.: Electronic
properties of InP (001)/HfO 2 (001) interface: Band offsets and oxygen dependence. J. Appl.
Phys. 115, 023703 (2014)
28. Park, G.S., Kim, Y.B., Park, S.Y., Li, X.S., Heo, S., Lee, M.J., Chang, M., Kwon, J.H., Kim,
M., Chung, U.I., Dittmann, R., Waser, R., Kim, K.: In situ observation of filamentary
Atomistic Simulations for Understanding Microscopic Mechanism of. . .
123