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Volumn 7, Issue 31, 2015, Pages 16976-16983

Anomalous Stagewise Lithiation of Gold-Coated Silicon Nanowires: A Combined in Situ Characterization and First-Principles Study

Author keywords

density functional theory calculation; gold coated silicon nanowire; in situ characterization; lithium ion battery; stagewise lithiation

Indexed keywords

CALCULATIONS; DENSITY FUNCTIONAL THEORY; GOLD; LITHIUM ALLOYS; LITHIUM-ION BATTERIES; NANOWIRES; SCANNING ELECTRON MICROSCOPY; SILICON;

EID: 84939164085     PISSN: 19448244     EISSN: 19448252     Source Type: Journal    
DOI: 10.1021/acsami.5b01930     Document Type: Article
Times cited : (10)

References (54)
  • 1
    • 0035976463 scopus 로고    scopus 로고
    • Lithium Ion Secondary Batteries. Past 10 Years and the Future
    • 10.1016/S0378-7753(01)00887-4
    • Nishi, Y. Lithium Ion Secondary Batteries. Past 10 Years and the Future J. Power Sources 2001, 100, 101-106 10.1016/S0378-7753(01)00887-4
    • (2001) J. Power Sources , vol.100 , pp. 101-106
    • Nishi, Y.1
  • 2
    • 0035890440 scopus 로고    scopus 로고
    • Issues and Challenges Facing Rechargeable Lithium Batteries
    • Tarascon, J.-M.; Armand, M. Issues and Challenges Facing Rechargeable Lithium Batteries Nature 2001, 414, 359-367 10.1038/35104644
    • (2001) Nature , vol.414 , pp. 359-367
    • Tarascon, J.-M.1    Armand, M.2
  • 3
    • 0037732647 scopus 로고    scopus 로고
    • The Formation and Properties of Amorphous Silicon as Negative Electrode Reactant in Lithium Systems
    • Netz, A.; Huggins, R. A.; Weppner, W. The Formation and Properties of Amorphous Silicon as Negative Electrode Reactant in Lithium Systems J. Power Sources 2003, 119-121, 95-100 10.1016/S0378-7753(03)00132-0
    • (2003) J. Power Sources , vol.119-121 , pp. 95-100
    • Netz, A.1    Huggins, R.A.2    Weppner, W.3
  • 4
    • 0033185352 scopus 로고    scopus 로고
    • Amorphous Silicon as a Possible Anode Material for Li-Ion Batteries
    • Bourderau, S.; Brousse, T.; Schleich, D. M. Amorphous Silicon as a Possible Anode Material for Li-Ion Batteries J. Power Sources 1999, 81-82, 233-236 10.1016/S0378-7753(99)00194-9
    • (1999) J. Power Sources , vol.81-82 , pp. 233-236
    • Bourderau, S.1    Brousse, T.2    Schleich, D.M.3
  • 5
    • 2942642549 scopus 로고    scopus 로고
    • In Situ XRD and Electrochemical Study of the Reaction of Lithium with Amorphous Silicon
    • Hatchard, T. D.; Dahn, J. R. In Situ XRD and Electrochemical Study of the Reaction of Lithium with Amorphous Silicon J. Electrochem. Soc. 2004, 151, A838-A842 10.1149/1.1739217
    • (2004) J. Electrochem. Soc. , vol.151 , pp. 838-A842
    • Hatchard, T.D.1    Dahn, J.R.2
  • 6
    • 0035810960 scopus 로고    scopus 로고
    • Alloy Formation in Nanostructured Silicon
    • Gao, B.; Sinha, S.; Fleming, L.; Zhou, O. Alloy Formation in Nanostructured Silicon Adv. Mater. 2001, 31, 816-819 10.1002/1521-4095(200106)13:11<816::AID-ADMA816>3.0.CO;2-P
    • (2001) Adv. Mater. , vol.31 , pp. 816-819
    • Gao, B.1    Sinha, S.2    Fleming, L.3    Zhou, O.4
  • 7
    • 0041414881 scopus 로고    scopus 로고
    • Highly Reversible Lithium Storage in Nanostructured Silicon. Electrochem
    • Graetz, J.; Ahn, C. C.; Yazami, R.; Fultz, B. Highly Reversible Lithium Storage in Nanostructured Silicon. Electrochem Electrochem. Solid-State Lett. 2003, 6, A194-A197 10.1149/1.1596917
    • (2003) Electrochem. Solid-State Lett. , vol.6 , pp. 194-A197
    • Graetz, J.1    Ahn, C.C.2    Yazami, R.3    Fultz, B.4
  • 11
    • 13544264507 scopus 로고    scopus 로고
    • Combinatorial Investigations of Si-M (M = Cr + Ni, Fe, Mn) Thin Film Negative Electrode Materials
    • Fleischauer, M. D.; Topple, J. M.; Dahn, J. R. Combinatorial Investigations of Si-M (M = Cr + Ni, Fe, Mn) Thin Film Negative Electrode Materials Electrochem. Solid-State Lett. 2005, 8, A137-A140 10.1149/1.1850395
    • (2005) Electrochem. Solid-State Lett. , vol.8 , pp. 137-A140
    • Fleischauer, M.D.1    Topple, J.M.2    Dahn, J.R.3
  • 12
    • 80054980248 scopus 로고    scopus 로고
    • In-situ Lithiation/Delithiation Observation of Individual Amorphous Si Nanorods
    • Ghassemi, H.; Au, M.; Chen, N.; Heiden, P. A.; Yassar, R. S. In-situ Lithiation/Delithiation Observation of Individual Amorphous Si Nanorods ACS Nano 2011, 5, 7805-7811 10.1021/nn2029814
    • (2011) ACS Nano , vol.5 , pp. 7805-7811
    • Ghassemi, H.1    Au, M.2    Chen, N.3    Heiden, P.A.4    Yassar, R.S.5
  • 13
    • 0030233294 scopus 로고    scopus 로고
    • Small Particle Size Multiphase Li-alloy Anodes for Lithium-Ion-Batteries
    • Yang, J.; Winter, M.; Besenhard, J. O. Small Particle Size Multiphase Li-alloy Anodes for Lithium-Ion-Batteries Solid State Ionics 1996, 90, 281-287 10.1016/S0167-2738(96)00389-X
    • (1996) Solid State Ionics , vol.90 , pp. 281-287
    • Yang, J.1    Winter, M.2    Besenhard, J.O.3
  • 14
    • 77950380915 scopus 로고    scopus 로고
    • Decrepitation Model for Capacity Loss during Cycling of Alloys in Rechargeable Electrochemical Systems
    • Huggins, R. A.; Nix, W. D. Decrepitation Model for Capacity Loss during Cycling of Alloys in Rechargeable Electrochemical Systems Ionics 2000, 6, 57-63 10.1007/BF02375547
    • (2000) Ionics , vol.6 , pp. 57-63
    • Huggins, R.A.1    Nix, W.D.2
  • 15
    • 79955532730 scopus 로고    scopus 로고
    • Crack Pattern Formation in Thin Film Lithium-ion Battery Electrodes
    • Li, J.; Dozier, A. K.; Li, Y.; Yang, F.; Cheng, Y.-T. Crack Pattern Formation in Thin Film Lithium-ion Battery Electrodes J. Electrochem. Soc. 2011, 158, A689-A694 10.1149/1.3574027
    • (2011) J. Electrochem. Soc. , vol.158 , pp. 689-A694
    • Li, J.1    Dozier, A.K.2    Li, Y.3    Yang, F.4    Cheng, Y.-T.5
  • 16
    • 0017269529 scopus 로고
    • Thermodynamic Properties of the Lithium-silicon System
    • Sharma, R. A.; Seefurth, R. N. Thermodynamic Properties of the Lithium-silicon System J. Electrochem. Soc. 1976, 123, 1763-1768 10.1149/1.2132692
    • (1976) J. Electrochem. Soc. , vol.123 , pp. 1763-1768
    • Sharma, R.A.1    Seefurth, R.N.2
  • 17
    • 0019554556 scopus 로고
    • All-solid Lithium Electrodes with Mixed-Conductor Matrix
    • Boukamp, B. A.; Lesh, G. C.; Hggins, R. A. All-solid Lithium Electrodes with Mixed-Conductor Matrix J. Electrochem. Soc. 1981, 128, 725-729 10.1149/1.2127495
    • (1981) J. Electrochem. Soc. , vol.128 , pp. 725-729
    • Boukamp, B.A.1    Lesh, G.C.2    Hggins, R.A.3
  • 18
    • 84881450968 scopus 로고    scopus 로고
    • Silicon Nanowires for Li-Based Battery Anodes; A Review
    • Zamfir, M. R.; Nguyen, H. T.; Moyen, E.; Lee, Y. H.; Pribat, D. Silicon Nanowires for Li-Based Battery Anodes; A Review J. Mater. Chem. A 2013, 1, 9566-9586 10.1039/c3ta11714f
    • (2013) J. Mater. Chem. A , vol.1 , pp. 9566-9586
    • Zamfir, M.R.1    Nguyen, H.T.2    Moyen, E.3    Lee, Y.H.4    Pribat, D.5
  • 19
    • 84887839170 scopus 로고    scopus 로고
    • Enhanced Lithium Ion Battery Cycling of Silicon Nanowire Anodes by Template Growth to Eliminate Silicon Underlayer Islands
    • Cho, J.-H.; Picraux, S. T. Enhanced Lithium Ion Battery Cycling of Silicon Nanowire Anodes by Template Growth to Eliminate Silicon Underlayer Islands Nano Lett. 2013, 13, 5740-5747 10.1021/nl4036498
    • (2013) Nano Lett. , vol.13 , pp. 5740-5747
    • Cho, J.-H.1    Picraux, S.T.2
  • 21
    • 0001468834 scopus 로고
    • The Vapor-Liquid-Solid Mechanism of Crystal Growth and Its Application to Silicon
    • Wagner, R. S.; Ellis, W. C. The Vapor-Liquid-Solid Mechanism of Crystal Growth and Its Application to Silicon Trans. Metall. Soc. AIME 1965, 233, 1053-1064
    • (1965) Trans. Metall. Soc. AIME , vol.233 , pp. 1053-1064
    • Wagner, R.S.1    Ellis, W.C.2
  • 24
    • 77957738715 scopus 로고    scopus 로고
    • Au on Vapor-Liquid-Solid Grown Si Nanowires: Spreading of Liquid AuSi from the Catalytic Seed
    • Dailey, E.; Madras, P.; Drucker, J. Au on Vapor-Liquid-Solid Grown Si Nanowires: Spreading of Liquid AuSi from the Catalytic Seed J. Appl. Phys. 2010, 108, 064320-064328 10.1063/1.3487971
    • (2010) J. Appl. Phys. , vol.108 , pp. 064320-064328
    • Dailey, E.1    Madras, P.2    Drucker, J.3
  • 26
    • 0034316315 scopus 로고    scopus 로고
    • In Situ Investigation of Stage of the Formation of Eutectic Alloys in Si-Au and Si-Al Systems
    • Bokhonov, B.; Korchagin, M. In Situ Investigation of Stage of the Formation of Eutectic Alloys in Si-Au and Si-Al Systems J. Alloys Compd. 2000, 312, 238-250 10.1016/S0925-8388(00)01173-7
    • (2000) J. Alloys Compd. , vol.312 , pp. 238-250
    • Bokhonov, B.1    Korchagin, M.2
  • 27
    • 84885856847 scopus 로고    scopus 로고
    • Atomistics of Vapour-Liquid-Solid Nanowire Growth
    • Wang, H.; Zepeda-Ruiz, L. A.; Gilmer, G. H.; Upmanyu, M. Atomistics of Vapour-Liquid-Solid Nanowire Growth Nat. Commun. 2013, 4, 1956 10.1038/ncomms2956
    • (2013) Nat. Commun. , vol.4 , pp. 1956
    • Wang, H.1    Zepeda-Ruiz, L.A.2    Gilmer, G.H.3    Upmanyu, M.4
  • 28
    • 37149030918 scopus 로고    scopus 로고
    • Structure, Energetics, and Bonding of Amorphous Au-Si Alloys
    • Lee, S.-H.; Hwang, G. S. Structure, Energetics, and Bonding of Amorphous Au-Si Alloys J. Chem. Phys. 2007, 127, 224710-1-5 10.1063/1.2815326
    • (2007) J. Chem. Phys. , vol.127 , pp. 224710-224715
    • Lee, S.-H.1    Hwang, G.S.2
  • 29
    • 84857364290 scopus 로고    scopus 로고
    • Gold-coated Porous Silicon Films as Anodes for Lithium Ion Batteries
    • Thakur, M.; Isaacson, M.; Sinsabaugh, S. L.; Wong, M. S.; Biswal, S. L. Gold-coated Porous Silicon Films as Anodes for Lithium Ion Batteries J. Power Sources 2012, 205, 426-432 10.1016/j.jpowsour.2012.01.058
    • (2012) J. Power Sources , vol.205 , pp. 426-432
    • Thakur, M.1    Isaacson, M.2    Sinsabaugh, S.L.3    Wong, M.S.4    Biswal, S.L.5
  • 30
    • 84865784949 scopus 로고    scopus 로고
    • Influence of Gold, Binder and Electrolyte on Silicon Nanowire Performance in Li-ion Batteries
    • Chockla, A. M.; Bogart, T. D.; Hessel, C. M.; Klavetter, K. C.; Mullins, C. B.; Korgel, B. A. Influence of Gold, Binder and Electrolyte on Silicon Nanowire Performance in Li-ion Batteries J. Phys. Chem. C 2012, 116, 18079-18086 10.1021/jp305371v
    • (2012) J. Phys. Chem. C , vol.116 , pp. 18079-18086
    • Chockla, A.M.1    Bogart, T.D.2    Hessel, C.M.3    Klavetter, K.C.4    Mullins, C.B.5    Korgel, B.A.6
  • 31
    • 70349662178 scopus 로고    scopus 로고
    • Carbon-Coated Silicon Nanowire Array Films for High-Performance Lithium-ion Battery Anodes
    • Huang, R.; Fan, X.; Shen, W.; Zhu, J. Carbon-Coated Silicon Nanowire Array Films for High-Performance Lithium-ion Battery Anodes Appl. Phys. Lett. 2009, 95, 133119 10.1063/1.3238572
    • (2009) Appl. Phys. Lett. , vol.95 , pp. 133119
    • Huang, R.1    Fan, X.2    Shen, W.3    Zhu, J.4
  • 33
    • 84858720707 scopus 로고    scopus 로고
    • Silicon Nanowire Core Aluminum Shell Coaxial Nanocomposites for Lithium Ion Battery Anodes Grown with and without a TiN Interlayer
    • Memarzadeh, E. L.; Kalisvaart, W. P.; Kohandehghan, A.; Zahiri, B.; Holt, C. M. B.; Mitlin, D. Silicon Nanowire Core Aluminum Shell Coaxial Nanocomposites for Lithium Ion Battery Anodes Grown with and without a TiN Interlayer J. Mater. Chem. 2012, 22, 6655-6668 10.1039/c2jm16167b
    • (2012) J. Mater. Chem. , vol.22 , pp. 6655-6668
    • Memarzadeh, E.L.1    Kalisvaart, W.P.2    Kohandehghan, A.3    Zahiri, B.4    Holt, C.M.B.5    Mitlin, D.6
  • 34
    • 79958027624 scopus 로고    scopus 로고
    • Silicon Nanowires Coated with Copper Layer as Anode Materials for Lithium-Ion Batteries
    • Chen, H.; Xiao, Y.; Wang, L.; Yang, Y. Silicon Nanowires Coated with Copper Layer as Anode Materials for Lithium-Ion Batteries J. Power Sources 2011, 196, 6657-6662 10.1016/j.jpowsour.2010.12.075
    • (2011) J. Power Sources , vol.196 , pp. 6657-6662
    • Chen, H.1    Xiao, Y.2    Wang, L.3    Yang, Y.4
  • 35
    • 84916635515 scopus 로고    scopus 로고
    • Surface Coating Mediated Swelling and Fracture of Silicon Nanowires during Lithiation
    • Sandu, G.; Brassart, L.; Gohy, J.-F.; Pardoen, T.; Melinte, S.; Vlad, A. Surface Coating Mediated Swelling and Fracture of Silicon Nanowires during Lithiation ACS Nano 2014, 8, 9427-9436 10.1021/nn503564r
    • (2014) ACS Nano , vol.8 , pp. 9427-9436
    • Sandu, G.1    Brassart, L.2    Gohy, J.-F.3    Pardoen, T.4    Melinte, S.5    Vlad, A.6
  • 36
    • 84884194070 scopus 로고    scopus 로고
    • ALD TiO2 Coated Silicon Nanowires for Lithium Ion Battery Anodes with Enhanced Cycling Stability and Coulombic Efficiency
    • Lotfabad, E. M.; Kalisvaart, P.; Cui, K.; Kohandehghan, A.; Kupsta, M.; Olsen, B.; Mitlin, D. ALD TiO2 Coated Silicon Nanowires for Lithium Ion Battery Anodes with Enhanced Cycling Stability and Coulombic Efficiency Phys. Chem. Chem. Phys. 2013, 15, 13646-13657 10.1039/c3cp52485j
    • (2013) Phys. Chem. Chem. Phys. , vol.15 , pp. 13646-13657
    • Lotfabad, E.M.1    Kalisvaart, P.2    Cui, K.3    Kohandehghan, A.4    Kupsta, M.5    Olsen, B.6    Mitlin, D.7
  • 37
    • 84873204892 scopus 로고    scopus 로고
    • Alumina-Coated Silicon-Based Nanowire Arrays for High Quality Li-ion Battery Anodes
    • Nguyen, H. T.; Zamfir, M. R.; Duong, L. D.; Lee, Y. H.; Bondavalli, P.; Pribat, D. Alumina-Coated Silicon-Based Nanowire Arrays for High Quality Li-ion Battery Anodes J. Mater. Chem. 2012, 22, 24618-24626 10.1039/c2jm35125k
    • (2012) J. Mater. Chem. , vol.22 , pp. 24618-24626
    • Nguyen, H.T.1    Zamfir, M.R.2    Duong, L.D.3    Lee, Y.H.4    Bondavalli, P.5    Pribat, D.6
  • 38
    • 84882631059 scopus 로고    scopus 로고
    • Critical Thickness of SiO2 Coating Layer on Core@Shell Bulk@Nanowire Si Anode Materials for Li-Ion Batteries
    • Sim, S.; Oh, P.; Park, S.; Cho, J. Critical Thickness of SiO2 Coating Layer on Core@Shell Bulk@Nanowire Si Anode Materials for Li-Ion Batteries Adv. Mater. 2013, 25, 4498-4503 10.1002/adma.201301454
    • (2013) Adv. Mater. , vol.25 , pp. 4498-4503
    • Sim, S.1    Oh, P.2    Park, S.3    Cho, J.4
  • 39
    • 0001408062 scopus 로고
    • The Au-Li (Gold-Lithium) System
    • Pelton, A. D. The Au-Li (Gold-Lithium) System Bull. Alloy Phase Diagrams 1986, 7, 228-231 10.1007/BF02868994
    • (1986) Bull. Alloy Phase Diagrams , vol.7 , pp. 228-231
    • Pelton, A.D.1
  • 40
    • 44949235998 scopus 로고    scopus 로고
    • Gold Model Anodes for Li-ion Batteries: Single Crystalline Systems Studied by in Situ X-ray Diffraction
    • Renner, F. U.; Kageyama, H.; Siroma, Z.; Shikano, M.; Schöder, S.; Gründer, Y.; Sakata, O. Gold Model Anodes for Li-ion Batteries: Single Crystalline Systems Studied by in Situ X-ray Diffraction Electrochim. Acta 2008, 53, 6064-6069 10.1016/j.electacta.2008.03.014
    • (2008) Electrochim. Acta , vol.53 , pp. 6064-6069
    • Renner, F.U.1    Kageyama, H.2    Siroma, Z.3    Shikano, M.4    Schöder, S.5    Gründer, Y.6    Sakata, O.7
  • 41
    • 0036903478 scopus 로고    scopus 로고
    • Metal-Based Very Thin Film Anodes for Lithium Ion Microbatteries
    • Taillades, G.; Benjelloun, N.; Sarradin, J.; Ribes, M. Metal-Based Very Thin Film Anodes for Lithium Ion Microbatteries Solid State Ionics 2002, 152-153, 119-124 10.1016/S0167-2738(02)00360-0
    • (2002) Solid State Ionics , vol.152-153 , pp. 119-124
    • Taillades, G.1    Benjelloun, N.2    Sarradin, J.3    Ribes, M.4
  • 42
    • 77958008452 scopus 로고    scopus 로고
    • On the Nature and Behavior of Li Atoms in Si: A First Principles Study
    • Kim, H.; Kweon, K. E.; Chou, C.-Y.; Ekerdt, J. G.; Hwang, G. S. On the Nature and Behavior of Li Atoms in Si: A First Principles Study J. Phys. Chem. C 2010, 114, 17942-17946 10.1021/jp104289x
    • (2010) J. Phys. Chem. C , vol.114 , pp. 17942-17946
    • Kim, H.1    Kweon, K.E.2    Chou, C.-Y.3    Ekerdt, J.G.4    Hwang, G.S.5
  • 43
    • 33846261643 scopus 로고    scopus 로고
    • Reversible Cycling of Crystalline Silicon Powder
    • Obrovac, M. N.; Karuse, L. J. Reversible Cycling of Crystalline Silicon Powder J. Electrochem. Soc. 2007, 154, A103-A108 10.1149/1.2402112
    • (2007) J. Electrochem. Soc. , vol.154 , pp. 103-A108
    • Obrovac, M.N.1    Karuse, L.J.2
  • 44
    • 84939172022 scopus 로고    scopus 로고
    • In Situ Observation of Lithium Alloying with Gold - Structural Details of Lithium Insertion/Extraction in/from Au Thin Film Electrodes for Lithium Ion Batteries
    • Retrieved from.
    • Bach, P.; Seemayer, A.; Rütt, U.; Gutowski, O.; Renner, F. In Situ Observation of Lithium Alloying with Gold-Structural Details of Lithium Insertion/Extraction in/from Au Thin Film Electrodes for Lithium Ion Batteries. 2012 Annual Report of the Max-Planck-Institut Für Eisenforschung. Retrieved from photon-science.desy.de/annual-report/files/2012/20122009.pdf.
    • 2012 Annual Report of the Max-Planck-Institut für Eisenforschung
    • Bach, P.1    Seemayer, A.2    Rütt, U.3    Gutowski, O.4    Renner, F.5
  • 45
    • 84875735193 scopus 로고    scopus 로고
    • Surface Effects on the Structure and Lithium Behavior in Lithiated Silicon: A First Principles Study
    • Chou, C.-Y.; Hwang, G. S. Surface Effects on the Structure and Lithium Behavior in Lithiated Silicon: A First Principles Study Surf. Sci. 2013, 612, 16-23 10.1016/j.susc.2013.02.004
    • (2013) Surf. Sci. , vol.612 , pp. 16-23
    • Chou, C.-Y.1    Hwang, G.S.2
  • 46
    • 0037142382 scopus 로고    scopus 로고
    • Apparent Anomalous Prefactor Enhancement for Surface Diffusion due to Surface Defects
    • Wang, X. R.; Xiao, X.; Zhang, Z. Apparent Anomalous Prefactor Enhancement for Surface Diffusion due to Surface Defects Surf. Sci. 2002, 512, L361-L366 10.1016/S0039-6028(02)01566-2
    • (2002) Surf. Sci. , vol.512 , pp. 361-L366
    • Wang, X.R.1    Xiao, X.2    Zhang, Z.3
  • 47
    • 84899877455 scopus 로고    scopus 로고
    • On the Origin of the Significant Difference in Lithiation Behavior between Silicon and Germanium
    • Chou, C.-Y.; Hwang, G. S. On the Origin of the Significant Difference in Lithiation Behavior between Silicon and Germanium J. Power Sources 2014, 263, 252-258 10.1016/j.jpowsour.2014.04.011
    • (2014) J. Power Sources , vol.263 , pp. 252-258
    • Chou, C.-Y.1    Hwang, G.S.2
  • 48
    • 80053924028 scopus 로고    scopus 로고
    • A Comparative First-Principles Study of the Structure, Energetics, and Properties of Li-M (M = Si, Ge, Sn) Alloys
    • Chou, C.-Y.; Kim, H.; Hwang, G. S. A Comparative First-Principles Study of the Structure, Energetics, and Properties of Li-M (M = Si, Ge, Sn) Alloys J. Phys. Chem. C 2011, 115, 20018-20026 10.1021/jp205484v
    • (2011) J. Phys. Chem. C , vol.115 , pp. 20018-20026
    • Chou, C.-Y.1    Kim, H.2    Hwang, G.S.3
  • 51
    • 0030190741 scopus 로고    scopus 로고
    • Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set
    • Kresse, G.; Furthmuller, J. Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6, 15-50 10.1016/0927-0256(96)00008-0
    • (1996) Comput. Mater. Sci. , vol.6 , pp. 15-50
    • Kresse, G.1    Furthmuller, J.2
  • 52
    • 2442537377 scopus 로고    scopus 로고
    • Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave basis set
    • Kresse, G.; Furthmuller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave basis set Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169-11186 10.1103/PhysRevB.54.11169
    • (1996) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.54 , pp. 11169-11186
    • Kresse, G.1    Furthmuller, J.2
  • 53
    • 79952672319 scopus 로고    scopus 로고
    • Structure and Properties of Li-Si Alloys: A First-Principles Study
    • Kim, H.; Chou, C.-Y.; Ekerdt, J. G.; Hwang, G. S. Structure and Properties of Li-Si Alloys: A First-Principles Study J. Phys. Chem. C 2011, 115, 2514-2521 10.1021/jp1083899
    • (2011) J. Phys. Chem. C , vol.115 , pp. 2514-2521
    • Kim, H.1    Chou, C.-Y.2    Ekerdt, J.G.3    Hwang, G.S.4
  • 54
    • 1842816907 scopus 로고
    • Special Points for Brillouin-Zone Integrations
    • Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations Phys. Rev. B 1976, 13, 5188-5192 10.1103/PhysRevB.13.5188
    • (1976) Phys. Rev. B , vol.13 , pp. 5188-5192
    • Monkhorst, H.J.1    Pack, J.D.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.