First-principles calculations of complex metal-oxide materials

Annual Review of Condensed Matter Physics

Volumn 1, Issue , 2010, Pages 211-235

  Rabe, Karin M ^a  

^a RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEX METALS; EIGENVECTORS; FIRST PRINCIPLES METHOD; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES INVESTIGATIONS; INFRARED AND RAMAN SPECTROSCOPY; MAGNETIC EXCHANGE INTERACTIONS; MAGNETIC ORDERING; PHONON FREQUENCIES; PYROCHLORES; STRUCTURED OXIDES;

RAMAN SPECTROSCOPY;

CRYSTAL STRUCTURE;

EID: 79952133921     PISSN: 19475454     EISSN: 19475462     Source Type: Journal    
DOI: 10.1146/annurev-conmatphys-070909-103932     Document Type: Article

References (153)

1. Ramirez AP. 2005. MRS Bull. 30:447-51
2. Khenata R, Sahnoun M, Baltache H, Rérat M, Reshak AH, et al. 2005. Phys. Lett. A 344:271
3. Bouhemadou A, Khenata R. 2006. Phys. Lett. A 360:339-43
4. Seko A, Yuge K, Oba F, Kuwabara A, Tanaka I. 2006. Phys. Rev. B 73:094116
5. Fang CM, Loong CK, de Wijs GA, de With G. 2002. Phys. Rev. B 66:144301
6. Ono S, Brodholt JP, Price GD. 2008. Phys. Chem. Miner. 35:381-86
7. Ló pez S, Romero AH, Rodriguez-Hernández P, Muñoz A. 2009. Phys. Rev. B 79:214103
8. Thibaudeau P, Gervais, F. 2002. J. Phys. Condens. Matter 14:3543-52
9. Reimers JN, Berlinsky AJ, Shi AC. 1991. Phys. Rev. B 43:865-78
10. Yaresko AN. 2006. Phys. Rev. B 77:115106
11. Chern GW, Fennie CJ, Tchernyshyov O. 2006. Phys. Rev. B 74:060405(R)
12. Chan KT, Sau JD, Zhang P, Cohen ML. 2007. Phys. Rev. B 75:054304
13. Singh DJ, Gupta M, Gupta R. 2001. Phys. Rev. B 63:205102
14. Singh DJ, Gupta M, Gupta R. 2002. J. Appl. Phys. 91:7370
15. Cheng C. 2008. Phys. Rev. B 78:132403
16. Jeng HT, Guo GY. 2002. Phys. Rev. B 65:094429
17. Jeng HT, Guo GY. 2002. J. Magn. Magn. Mater. 240:436
18. Jeng HT, Guo GY. 2002. J. Magn. Magn. Mater. 239:88
19. Grechnev GE, Ahuja R, Johansson B, Eriksson O. 2002. Phys. Rev. B 65:174408
20. Fang CM, de Wijs GA, Loong CK, de With G. 2007. J. Mater. Chem. 17:4908-13
21. Ouyang CY, Shi SQ, Lei MS. 2009. J. Alloys Compd. 474:370-74
22. Singh G, Gupta SL, Prasad R, Auluck S, Gupta R, Sil A. 2009. J. Phys. Chem. Solids 70:1200-6
23. Morgan D, Wang B, Ceder G, van de Walle A. 2003. Phys. Rev. B 67:134404
24. Anisimov VI, Korotin MA, Zölfl M, Pruschke T, Le Hur K, Rice TM. 1999. Phys. Rev. Lett. 83:364
25. Singh DJ, Blaha P, Schwarz K, Mazin II. 1999. Phys. Rev. B 60:16359
26. Matsuno J, Fujimori A, Mattheiss LF. 1999. Phys. Rev. B 60:1607-10
27. Eyert V, Hock KH, Horn S, Loidl A, Riseborough PS. 1999. Europhys. Lett. 46:762
28. Arita R, Held K, Lukoyanov AV, Anisimov VI. 2007. Phys. Rev. Lett. 98:166402
29. Zhang YH, Meng J, Taft CA. 2009. Mol. Phys. 107:1445-52
30. Lee SH, Qiu Y, Broholm C, Ueda Y, Rush JJ. 2001. Phys. Rev. Lett. 86:5554
31. Singh DJ, Gupta M, Gupta R. 2002. Phys. Rev. B 65:064432
32. Zuo X, Vittoria C. 2002. Phys. Rev. B 66:184420
33. Szotek Z, Temmerman WM, Kodderitzsch D, Svane A, Petit L, Winter H. 2006. Phys. Rev. B 74:174431
34. Pisani L, Maitra T, Valenti R. 2006. Phys. Rev. B 73:205204
35. Cococcioni M, Dal Corso A, de Gironcoli S. 2003. Phys. Rev. B 67:094106
36. Jiang X, Guo GY. 2004. Phys. Rev. B 69:155108
37. Zbiri M, Fennell T, Taylor JW, Enderle M, Lau GC, et al. 2008. J. Phys. Condens. Matter 20:285203
38. Pruneda JM, Artacho E. 2005. Phys. Rev. B 72:085107
39. Chen ZJ, Xiao HY, Zu XT, Wang LM, Gao F, et al. 2008. Comput. Mater. Sci. 42:653
40. Xiao HY, Wang LM, Zu XT, Lian J, Ewing RC. 2007. J. Phys. Condens. Matter 19:346203
41. Zu XT, Li N, Gao F. 2008. J. Appl. Phys. 104:043517
42. Li N, Xiao HY, Zu XT, Wang LM, Ewing RC, et al. 2007. J. Appl. Phys. 102:063704
43. Terki R, Feraoun H, Bertrand G, Aourag H. 2004. J. Appl. Phys. 96:6482
44. Maiti K. 2009. Solid State Commun. 149:1351
45. Singh DJ. 1997. Phys. Rev. B 55:313-16
46. Saha-Dasgupta T, De Raychaudhury M, Sarma DD. 2006. Phys. Rev. Lett. 96:087205
47. De Raychaudhury M, Saha-Dasgupta T, Sarma DD. 2007. Phys. Rev. B 75:014443
48. Saniz R, Medvedeva JE, Ye L-H, Shishidou T, Freeman AJ. 2004. Phys. Rev. B 70:100505
49. Kunes J, Jeong T, Pickett WE. 2004. Phys. Rev. B 70:174510
50. Saniz R, Freeman AJ. 2005. Phys. Rev. B 72:024522
51. Saniz R, Freeman AJ. 2004. Phys. Rev. B 70:100505(R)
52. Hiroi Z, Yonezawa S, Muraoka Y. 2004. J. Phys. Soc. Jpn. 73:1651
53. Kunes J, Pickett WE. 2006. Phys. Rev. B 74:094302
54. Schoenes J, Racu AM, Doll K, Bukowski Z, Karpinski J. 2008. Phys. Rev. B 77:134515
55. Wang XL, Wang H, Yao X. 1997. J. Am. Ceram. Soc. 80:2745-48
56. Hinojosa BB, Nino JC, Asthagiri A. 2008. Phys. Rev. B 77:104123
57. Fennie CJ, Seshadri R, Rabe KM. 2007. arXiv:0712.184
58. Avdeev M, Haas MK, Jorgensen JD, Cava RJ. 2002. J. Solid State Chem. 169:24-34
59. Walsh A, Watson GW, Payne DF, Atkinson G, Egdell RG. 2006. J. Mater. Chem. 16:3452-58
60. Sergienko IA, Keppens V, McGuire M, Jin R, He J, et al. 2004. Phys. Rev. Lett. 92:065501
61. Anderson PW, Blount EI. 1965. Phys. Rev. Lett. 14:217-19
62. Seshadri R. 2006. Solid State Sci. 8:259-66
63. Blaha P, Singh DJ, Schwarz K. 2004. Phys. Rev. Lett. 93:216403
64. Chartier A, Meis C, Weber WJ, Corrales LR. 2002. Phys. Rev. B 65:134116
65. Panero WR, Stixrude L, Ewing RC. 2004. Phys. Rev. B 70:054110
66. Jiang C, Stanek CR, Sickafus KE, Uberuaga BP. 2009. Phys. Rev. B 79:104203
67. Mazin II. 2007. Phys. Rev. B 75:094407
68. Singh DJ. 2000. Phys. Rev. B 61:13397
69. Johannes MD, Mazin II, Singh DJ. 2005. Phys. Rev. B 71:44410
70. Lee KW, Kunes J, Pickett W. 2004. Phys. Rev. B 70:045104
71. Lee KW, Kunes J, Novak P, PickettW. 2005. Phys. Rev. Lett. 94:026403
72. Singh DJ. 1997. Phys. Rev. B 55:309-12
73. Shukla NN, Prasad R. 2006. J. Phys. Chem. Solids 67:1731
74. Mishra SK, Ceder G. 1999. Phys. Rev. B 59:6120-30
75. Prasad R, Benedek R, Kropf AJ, Johnson CS, Robertson AD, et al. 2003. Phys. Rev. B 68:012101
76. Prasad R, Benedek R, Thackeray MM. 2005. Phys. Rev. B 71:134111
77. Shukla NN, Shukla S, Prasad R, Benedek R. 2008. Model. Simul. Mater. Sci. Eng. 16:055008
78. Carretta P, Papinutto N, Azzoni CB, Mozzati MC, Pavarini E. 2002. Phys. Rev. B 66:094420
79. Pavarini E, Tarantino SC, Boffa Ballaran T, Zema M, Ghigna P, Carretta P. 2008. Phys. Rev. B 77:014425
80. Zatsepin DA, Galakhov VR, Korotin MA, Fedorenko VV, Kurmaev EZ, et al. 1998. Phys. Rev. B 57:4377
81. Gippius AA, Morozova EN, Moskvin AS, Zalessky AV, Bush AA, et al. 2004. Phys. Rev. B 70:020406
82. Masuda T, Zheludev A, Roessli B, Bush A, Markina M, Vasiliev A. 2005. Phys. Rev. B 72:014405
83. Capogna L, Mayr M, Horsch P, Raichle M, Kremer RK, et al. 2005. Phys. Rev. B 71:140402
84. Roessli B, Staub U, Amato A, Herlach D, Pattison P, et al. 2001. Physica B 296:306-11
85. Choi KY, Gnezdilov VP, Lemmens P, Capogna L, Johnson MR, et al. 2006. Phys. Rev. B 73:094409
86. Rodriguez-Fortea A, Llunell M, Alemany P, Canadell E. 2009. Inorg. Chem. 48:5779-89
87. Whangbo MH, Koo HJ. 2000. Solid State Commun. 115:675
88. Koo HJ, Whangbo MH. 2008. Inorg. Chem. 47:4779-84
89. Mazurenko VV, Mila F, Anisimov VI. 2006. Phys. Rev. B 73:014418
90. Saha-Dasgupta T, Valenti R, Caparao F, Gros C. 2005. Phys. Rev. Lett. 95:107201
91. Tsirlin AA, Nath R, Geibel C, Rosner H. 2008. Phys. Rev. B 77:104436
92. Koo HJ. 2009. Solid State Commun. 149:847-51
93. Dawber M, Rabe KM, Scott JF. 2005. Rev. Mod. Phys. 77:1083-1130
94. Rabe KM, Ghosez Ph. 2006. In Physics of Ferroelectrics: A Modern Perspective, ed. KM Rabe, CH Ahn, JM Triscone, pp. 117-74. Berlin: Springer-Verlag
95. Ederer C, Spaldin NA. 2005. Curr. Opin. Solid State Mater. Sci. 9:128-39
96. Picozzi S, Ederer C. 2009. J. Phys. Condens. Matter 21:303201
97. Walz F. 2002. J. Phys. Condens. Matter 14:R285-340
98. Garcia J, Subias G. 2004. J. Phys. Condens. Matter 16:R145-78
99. Yamauchi K, Fukushima T, Picozzi S. 2009. Phys. Rev. B 79:212404
100. Martin RM. 2004. Electronic Structure: Basic Theory and Practical Methods. New York: Cambridge Univ. Press
101. Dovesi R, Orlando R, Roetti C, Pisani C, Saunders VR. 2000. Phys. Status Solidi B 217:63-88
102. Gonze X, Beuken JM, Caracas R, Detraux F, FuchsM, et al. 2002. Comput.Mater. Sci. 25:478-92
103. Kresse G, Furthmüller J. 1996. Phys. Rev. B 54:11169;
104. Comput. Mater. Sci. 6:15-50;
105. Kresse G, Hafner J. 1993. Phys. Rev. B 47:558;
106. 1994. Phys. Rev. B 49:14251
107. Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, et al. 2009. J. Phys. Condens. Matter 21:395502
108. Soler JM, Artacho E, Gale JD, García A, Junquera J, et al. 2002. J. Phys. Condens. Matter 14:2745-79
109. Blaha P, Schwarz K, Madsen GKH, Kvasnicka D, Luitz J. 2005. Chem. Mater. 17:5070;
110. Schwarz K, Blaha P. 2003. Comput. Mater. Sci. 28:259-73
111. Saunders VR, Dovesi R, Roetti C, Causa M, Harrison NM, et al. 1998. CRYSTAL'98 Users Manual. Torino: Univ. di Torino. http://www.crystal.unito.it/
112. Yin MT, Cohen ML. 1982. Phys. Rev. B 26:5668
113. Feynman RP. 1939. Phys. Rev. 56:340-43;
114. Hellmann H. 1937. Einführung in die Quantenchemie. Leipzig: Deuticke. pp. 285
115. Nielsen OH, Martin RM. 1985. Phys. Rev. B 32:3780-88
116. Wu Z, Cohen RE, Singh DJ. 2004. Phys. Rev. B 70:104122
117. Wu Z, Cohen RE. 2006. Phys. Rev. B 73:235116
118. Anisimov VI, Zaanen J, Andersen OK. 1991. Phys. Rev. B 44:943-54
119. Fennie CJ, Rabe KM. 2005. Phys. Rev. B 72:100103
120. Neaton JB, Ederer C, Waghmare UV, Spaldin NA, Rabe KM. 2005. Phys. Rev. B 71:014113
121. van Aken BB, Palstra TTM, Filippetti A, Spaldin NA. 2004. Nat. Mater. 3:164-70
122. Filippetti A, Spaldin NA. 2003. Phys. Rev. B 68:045111
123. Piskunov S, Kotonin EA, Heifets E, Maier J, Eglitis RI, Borstel G. 2005. Surf. Sci. 575:75
124. Wahl R, Vogtenhuber D, Kresse G. 2008. Phys. Rev. B 78:104116
125. Kvyatdovskii OE, Karadaq F, Mamedov A, Zakharov GA. 2004. Phys. Solid State 46:1717
126. Wagner LK, Sen P, Mitas L. 2003. AIP Conf. Proc. 677:241-50
127. Ishida H, Wortmann D, Liebsch A. 2006. Phys. Rev. B 73:245421
128. Cohen RE. 1999. J. Phys. Chem. Solids 61:139-46
129. Caracas R, Cohen RE. 2006. Geophys. Res. Lett. 33:L12S05
130. Rabe KM. 2004. In Computer Simulation Studies in Condensed Matter Physics XVI, ed. DP Landau, SP Lewis, HB Schuttler, pp. 213-25. Berlin: Springer-Verlag
131. King-Smith RD, Vanderbilt D. 1993. Phys. Rev. B 47:1651-54
132. Bernardini F, Fiorentini V. 1998. Phys. Rev. B 58:15292
133. Baroni S, Giannozzi P, Testa A. 1987. Phys. Rev. Lett. 58:1861
134. Gonze X. 1997. Phys. Rev. B 55:10337
135. Gonze X, Lee C. 1997. Phys. Rev. B 55:10355
136. Baroni S, de Gironcoli S, Dal Corso A, Giannozzi P. 2001. Rev. Mod. Phys. 73:515-62
137. Gonze X, Allan DC, Teter MP. 1992. Phys. Rev. Lett. 68:3603
138. Parlinski K. 2008. PHONON software. http://wolf.ifj.edu.pl/phonon
139. Yu R, Krakauer H. 1994. Phys. Rev. B 49:4467
140. Hamann DR, Wu X, Rabe KM, Vanderbilt D. 2005. Phys. Rev. B 71:035117
141. Hamann DR, Rabe KM, Vanderbilt D. 2005. Phys. Rev. B 72:033102
142. Sandratskii LM. 1998. Adv. Phys. 47:91-160
143. Bencini A, Totti F. 2009. J. Chem. Theory Comput. 5:144-54
144. Lichtenstein AI, Katsnelson MI, Antropov VP, Gubanov VA. 1987. J. Magn. Magn. Mater. 67:65-74
145. Das H, Waghmare UV, Saha-Dasgupta T, Sarma DD. 2008. Phys. Rev. Lett. 100: 186402
146. Pask JE, Singh DJ, Mazin II, Hellberg CS, Kortus J. 2001. Phys. Rev. B 64:024403
147. Fennie CJ, Rabe KM. 2006. Phys. Rev. Lett. 96:205505
148. Daalderop GHD, Kelly PJ, Schuurmans MFH. 1990. Phys. Rev. B 41:11919
149. Wei SH, Zunger A. 1993. Phys. Rev. B 48:6111
150. Zunger A, Wei SH, Ferreira LG, Bernard JE. 1990. Phys. Rev. Lett. 65:353-56
151. Palin EJ, Walker AM, Harrison RJ. 2008. Am. Miner. 93:1363-72
152. Dutch S. 1997. Spinel structure. http://www.uwgb.edu/dutchs/petrology/ Spinel Structure.HTM
153. Goodenough JB. 1963. Magnetism and the Chemical Bond. New York: Wiley