Effect of ionic radius and resultant two-dimensionality of phonons on thermal conductivity in M xCoO 2 (M = Li, Na, K) by perturbed molecular dynamics

Journal of Electronic Materials

Volumn 39, Issue 9, 2010, Pages 1439-1445

  Tada, Masahiro ^a   Yoshiya, Masato ^a,b   Yasuda, Hideyuki ^a  

^a OSAKA UNIVERSITY   (Japan)

^b JAPAN FINE CERAMICS CENTER   (Japan)

Author keywords

computer simulation; layered structure; molecular dynamics; oxide; phonon; sodium cobaltite; thermal conductivity; Thermoelectric

Indexed keywords

IONIC RADIUS; LAYERED STRUCTURES; METAL VACANCIES; METAL VACANCY CONCENTRATION; PERTURBED MOLECULAR DYNAMICS; PHONON THERMAL CONDUCTIVITY; PHYSICAL PARAMETERS; SODIUM COBALTITE; THERMOELECTRIC; TWO-DIMENSIONALITY;

COBALT COMPOUNDS; COMPUTATIONAL METHODS; COMPUTER SIMULATION; DYNAMICS; IONIC CONDUCTION IN SOLIDS; METAL IONS; METALS; MOLECULAR DYNAMICS; NUMERICAL ANALYSIS; PHONONS; THERMAL CONDUCTIVITY; THERMOANALYSIS; VACANCIES;

ALKALI METAL COMPOUNDS;

EID: 77956192947     PISSN: 03615235     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11664-010-1309-y     Document Type: Article

References (30)

1. K Fujita T Mochida K Nakamura 2001 Jpn. J. Appl. Phys. 40 4644 1:CAS:528:DC%2BD3MXlsFOqsbs%3D 10.1143/JJAP.40.4644 2001JaJAP..40.4644F
2. T. Takeuchi, Mater. Trans. 50, 2359 (2009).
3. GJ Snyder ES Toberer 2008 Nature 7 105 1:CAS:528:DC%2BD1cXhtVGltbk%3D 10.1038/nmat2090
4. I Terasaki Y Sasago K Uchinokura 1997 Phys. Rev. B 56 R12685 1:CAS:528:DyaK2sXnsFentrc%3D 10.1103/PhysRevB.56.R12685 1997PhRvB..5612685T
5. T Kawata Y Iguchi T Itoh K Takahata I Terasaki 1999 Phys. Rev. B 60 10584 1:CAS:528:DyaK1MXms1ChsrY%3D 10.1103/PhysRevB.60.10584 1999PhRvB..6010584K
6. W Koshibae K Tsutsui S Maekawa 2000 Phys. Rev. B 62 6869 1:CAS:528:DC%2BD3cXmsFShtro%3D 10.1103/PhysRevB.62.6869 2000PhRvB..62.6869K
7. S Kuno T Takeuchi H Ikuta T Kondo A Kamisaki Y Saito S Fujimori 2007 Proc. ICT 2007 99
8. YS Meng A Van der Ven MKY Chan G Ceder 2005 Phys. Rev. B 72 172103 10.1103/PhysRevB.72.172103 2005PhRvB..72q2103M
9. MN Iliev AP Litvinchuk RL Meng YY Sun J Cmaidalka CW Chu 2004 Physica C 402 239 1:CAS:528:DC%2BD2cXksVSktg%3D%3D 10.1016/j.physc.2003.09.085 2004PhyC..402..239I
10. R Venkatasubramanian E Silvola T Colpitts B O'Quinn 2001 Nature 413 597 1:CAS:528:DC%2BD3MXnslehtLs%3D 10.1038/35098012 2001Natur.413..597V 11595940
11. TC Harman PJ Taylor MP Walsh BE LaForge 2002 Science 297 2229 1:CAS:528:DC%2BD38XntlWlsbc%3D 10.1126/science.1072886 2002Sci...297.2229H 12351781
12. A Majumdar 2004 Science 303 777 1:CAS:528:DC%2BD2cXhtFGhs70%3D 10.1126/science.1093164 14764859
13. B Poudel Q Hao Y Ma Y Lan A Minnich B Yu X Yan D Wang A Muto D Vashaee X Chen J Liu MS Dresselhaus G Chen Z Ren 2008 Science 320 634 1:CAS:528: DC%2BD1cXltFyisLk%3D 10.1126/science.1156446 2008Sci...320..634P 18356488
14. M Yoshiya A Harada M Takeuchi K Matsunaga H Matsubara 2004 Mol. Simulat. 30 953 1071.82544 1:CAS:528:DC%2BD2cXhtFSntr3E 10.1080/08927020410001709389
15. JH Irving JG Kirkwood 1950 J. Chem. Phys. 18 817 1:CAS:528: DyaG3cXlsFSmtg%3D%3D 10.1063/1.1747782 37240 1950JChPh..18..817I
16. Q Huang ML Hoo JW Lynn HW Zandbergen G Lawes Y Wang BH Toby AP Ramirez NP Ong RJ Cava 2004 J. Phys.: Condens. Matter 16 5803 1:CAS:528: DC%2BD2cXns1arsLY%3D 10.1088/0953-8984/16/32/016 2004JPCM...16.5803H
17. Y Takahashi Y Gotoh J Akimoto 2003 J. Solid State Chem. 172 22 1:CAS:528:DC%2BD3sXjs1Cisr8%3D 10.1016/S0022-4596(02)00042-7 2003JSSCh.172...22T
18. K-W Lee J Kuneš P Novak WE Pickett 2005 Phys. Rev. Lett. 94 026403 10.1103/PhysRevLett.94.026403 2005PhRvL..94b6403L 15698202
19. R Ray A Ghoshray K Ghoshray 1999 Phys. Rev. B 59 9454 1:CAS:528:DyaK1MXit1ymurc%3D 10.1103/PhysRevB.59.9454 1999PhRvB..59.9454R
20. A Chainani T Yokoya Y Takata K Tamasaku M Taguchi T Shimojima N Kamakura K Horiba S Tsuda S Shin D Miwa Y Nishino T Ishikawa M Yabashi K Kobayashi H Namatame M Taniguchi K Takada T Sasaki H Sakurai E Takayama-Muromachi 2005 Nucl. Inst. Methods Phys. Res. A 547 163 1:CAS:528:DC%2BD2MXmtFSisrk%3D 10.1016/j.nima.2005.05.021 2005NIMPA.547..163C
21. T Kroll M Knupfer J Geck C Hess T Schwieger G Krabbes C Sekar DR Batchelor H Berger B Büchner 2006 Phys. Rev. B 74 115123 10.1103/PhysRevB.74.115123 2006PhRvB..74k5123K
22. T Kroll AA Aligia GA Sawatzky 2006 Phys. Rev. B 74 115124 10.1103/PhysRevB.74.115124 2006PhRvB..74k5124K
23. R.D. Shannon and C.T. Prewitt, Acta Cryst. B 25, 925 (1969).
24. R.D. Shannon, Acta. Cryst. A 32, 751 (1976).
25. M. Tada, M. Yoshiya, and H. Yasuda, Trans. Mater. Res. Soc. Jpn. 35, 205 (2010).
26. M Lee L Viciu L Li Y Wang ML Foo S Watauchi RA Pascal Jr RJ Cava NP Ong 2006 Nat. Mater. 5 537 1:CAS:528:DC%2BD28XmsVGjsbo%3D 10.1038/nmat1669 2006NatMa...5..537L 16767094
27. M. Tada, M. Yoshiya, T. Nagira, and H. Yasuda, in preparation.
28. K Takahata I Terasaki 2002 Jpn. J. Appl. Phys. 41 763 1:CAS:528:DC%2BD38Xks1yqtrw%3D 10.1143/JJAP.41.763 2002JaJAP..41..763T
29. S Tamura Y Tanaka 1999 Phys. Rev. B 60 2627 1:CAS:528:DyaK1MXksFyiu7s%3D 10.1103/PhysRevB.60.2627 1999PhRvB..60.2627T
30. M Isobe M Arai T Kawashima E Takayama-Muromachi 2009 Physica C 469 948 1:CAS:528:DC%2BD1MXpsFKis7w%3D 10.1016/j.physc.2009.05.107 2009PhyC..469..948I