First-principles calculations of phonon and thermodynamic properties in the boron-alkaline earth metal binary systems: B-Ca, B-Sr, and B-Ba

Physical Review B - Condensed Matter and Materials Physics

Volumn 75, Issue 2, 2007, Pages

  Shang, Shunli ^a   Wang, Yi ^a   Liu, Zi Kui ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33846350970     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.75.024302     Document Type: Article

References (78)

1. R. M. Adams, Boron, Metallo-Boron Compounds, and Boranes (Interscience Publishers, New York, 1964).
2. T. T. Xu, J. G. Zheng, A. W. Nicholls, S. Stankovich, R. D. Piner, and R. S. Ruoff, Nano Lett. NALEFD 1530-6984 4, 2051 (2004).
3. D. P. Young, D. Hall, M. E. Torelli, Z. Fisk, J. L. Sarrao, J. D. Thompson, H. R. Ott, S. B. Oseroff, R. G. Goodrich, and R. Zysler, Nature NATUAS 0028-0836 10.1038/17081 397, 412 (1999).
4. H. J. Tromp, P. van Gelderen, P. J. Kelly, G. Brocks, and P. A. Bobbert, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.87.016401 87, 016401 (2001).
5. J. D. Denlinger, J. A. Clack, J. W. Allen, G. H. Gweon, D. M. Poirier, C. G. Olson, J. L. Sarrao, A. D. Bianchi, and Z. Fisk, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.89.157601 89, 157601 (2002).
6. S. Souma, H. Komatsu, T. Takahashi, R. Kaji, T. Sasaki, Y. Yokoo, and J. Akimitsu, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.90.027202 90, 027202 (2003).
7. B. K. Cho, J. S. Rhyee, B. H. Oh, M. H. Jung, H. C. Kim, Y. K. Yoon, J. H. Kim, and T. Ekino, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.113202 69, 113202 (2004).
8. Z. G. Wu, D. J. Singh, and R. E. Cohen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.193105 69, 193105 (2004).
9. B. Lee and L. W. Wang, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.2150578 87, 262509 (2005).
10. S. Souma, T. Takahashi, H. Komatsu, T. Sato, H. Matsui, N. Kimura, H. Aoki, S. Kunii, and J. Akimitsu, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.073104 70, 073104 (2004).
11. M. C. Bennett, J. van Lierop, E. M. Berkeley, J. F. Mansfield, C. Henderson, M. C. Aronson, D. P. Young, A. Bianchi, Z. Fisk, F. Balakirev, and A. Lacerda, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.132407 69, 132407 (2004).
12. G. V. Samsonov and I. M. Vinitskii, Handbook of Refractory Compounds (Plenum Press, New York, 1980).
13. H. Kino, F. Aryasetiawan, K. Terakura, and T. Miyake, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.121103 66, 121103 (R) (2002);
14. H. Kino, F. Aryasetiawan, M. van Schilfgaarde, T. Kotani, T. Miyake, and K. Terakura, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/S0022-3697(02)00118- X 63, 1595 (2002).
15. A. Schindlmayr, T. J. Pollehn, and R. W. Godby, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.12684 58, 12684 (1998).
16. C. H. Chen, T. Aizawa, N. Iyi, A. Sato, and S. Otani, J. Alloys Compd. JALCEU 0925-8388 366, L6 (2004).
17. S. P. Gao, J. Jiang, M. Cao, J. Zhu, and J. Yuan, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.214419 69, 214419 (2004).
18. S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.73.515 73, 515 (2001);
19. A. van de Walle and G. Ceder, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.74.11 74, 11 (2002).
20. Y. Wang, Z. K. Liu, and L. Q. Chen, Acta Mater. ACMAFD 1359-6454 10.1016/j.actamat.2004.02.014 52, 2665 (2004).
21. E. Kaxiras, Atomic and Electronic Structure of Solids (Cambridge University Press, New York, 2003).
22. K. Parlinski, Z-. Q. Li, and Y. Kawazoe, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.78.4063 78, 4063 (1997).
23. R. Arroyave, D. Shin, and Z. K. Liu, Acta Mater. ACMAFD 1359-6454 10.1016/j.actamat.2004.12.030 53, 1809 (2005).
24. A. L. Goodman, J. Phys. G JPGPED 0954-3899 16, 1557 (1990).
25. S. Shang and A. J. Böttger, Acta Mater. ACMAFD 1359-6454 10.1016/j.actamat.2004.09.009 53, 255 (2005).
26. G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.1758 59, 1758 (1999);
27. P. E. Blöchl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
28. G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.11169 54, 11169 (1996);
29. G. Kresse and J. Furthmüller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996).
30. J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.13244 45, 13244 (1992).
31. A. van de Walle, M. Asta, and G. Ceder, CALPHAD: Comput. Coupling Phase Diagrams Thermochem. CCCTD6 0364-5916 10.1016/S0364-5916(02)80006-2 26, 539 (2002).
32. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.13.5188 13, 5188 (1976).
33. P. E. Blöchl, O. Jepsen, and O. K. Andersen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.49.16223 49, 16223 (1994).
34. M. I. Eremets, V. W. Struzhkin, H. K. Mao, and R. J. Hemley, Science SCIEAS 0036-8075 10.1126/science.1062286 293, 272 (2001).
35. R. Naslain, in Boron and Refractory Borides, edited by, V. I. Matkovich, (Springer-Verlag, New York, 1977), p. 139.
36. S. Shang, Y. Wang, R. Arroyave, and Z.-K. Liu (unpublished).
37. G. H. Wolf and R. Jeanloz, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.32.7798 32, 7798 (1985).
38. M. Fujimori, T. Nakata, T. Nakayama, E. Nishibori, K. Kimura, M. Takata, and M. Sakata, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.4452 82, 4452 (1999).
39. R. J. Nelmes, J. S. Loveday, D. R. Allan, J. M. Besson, G. Hamel, P. Grima, and S. Hull, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.7668 47, 7668 (1993).
40. D. N. Sanz, P. Loubeyre, and M. Mezouar, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.89.245501 89, 245501 (2002).
41. G. A. Slack, D. W. Oliver, and F. H. Horn, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.4.1714 4, 1714 (1971).
42. B. Callmer, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. ACBCAR 0567-7408 10.1107/S0567740877007389 B33, 1951 (1977).
43. T. Lundstrom, B. Lonnberg, and J. Bauer, J. Alloys Compd. JALCEU 0925-8388 10.1016/S0925-8388(97)00545-8 267, 54 (1998).
44. J. L. Hoard, D. B. Sullenger, C. H. L. Kennard, and R. E. Hughes, J. Solid State Chem. JSSCBI 0022-4596 10.1016/0022-4596(70)90022-8 1, 268 (1970);
45. G. A. Slack, C. I. Hejna, M. F. Garbauskas, and J. S. Kasper, J. Solid State Chem. JSSCBI 0022-4596 10.1016/0022-4596(88)90192-2 76, 52 (1988).
46. Y. Chen, K. M. Ho, B. N. Harmon, and C. Stassis, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.33.3684 33, 3684 (1986);
47. J. E. Hearn, R. L. Johnston, S. Leoni, and J. N. Murrell, J. Chem. Soc., Faraday Trans. JCFTEV 0956-5000 10.1039/ft9969200425 92, 425 (1996).
48. E. Y. Tonkov and E. G. Ponyatovsky, Phase Transformations of Elements under High Pressure (CRC Press, Boca Raton, FL, 2005).
49. G. M. Wang, D. A. Papaconstantopoulos, and E. Blaisten-Barojas, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/S0022-3697(02)00199-3 64, 185 (2003).
50. J. A. Moriarty, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.34.6738 34, 6738 (1986).
51. J. Mizuki, Y. Chen, K. M. Ho, and C. Stassis, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.32.666 32, 666 (1985).
52. M. Heiroth, U. Buchenau, H. R. Schober, and J. Evers, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.34.6681 34, 6681 (1986).
53. U. Buchenau, M. Heiroth, H. R. Schober, J. Evers, and G. Oehlinger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.30.3502 30, 3502 (1984).
54. P. Villars and L. D. Calvert, Pearson's Handbook of Crystallographic Data for Intermetallic Phases, 2nd ed. (ASTM International, Newbury, OH, 1991).
55. S. N. Vaidya and G. C. Kennedy, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/0022-3697(70)90247-7 31, 2329 (1970).
56. J. G. Cook and M. P. Vanderme, J. Phys. F: Met. Phys. JPFMAT 0305-4608 3, 130 (1973).
57. G. K. White, J. Phys. F: Met. Phys. JPFMAT 0305-4608 10.1088/0305-4608/2/ 5/010 2, 865 (1972).
58. R. A. Stager and H. G. Drickamer, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.131.2524 131, 2524 (1963).
59. C. Stassis, J. Zaretsky, D. K. Misemer, H. L. Skriver, B. N. Harmon, and R. M. Nicklow, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.27.3303 27, 3303 (1983).
60. N. Saunders and A. P. Miodownik, CALPHAD (Calculation of Phase Diagrams): A Comprehensive Guide (Pergamon, New York, 1998).
61. A. T. Dinsdale, CALPHAD: Comput. Coupling Phase Diagrams Thermochem. CCCTD6 0364-5916 10.1016/0364-5916(91)90030-N 15, 317 (1991).
62. C. B. Alcock, M. W. Chase, and V. Itkin, J. Phys. Chem. Ref. Data JPCRBU 0047-2689 22, 1 (1993).
63. K. Schmitt, C. Stuckl, H. Ripplinger, and B. Albert, Solid State Sci. SSSCFJ 1293-2558 10.1016/S1293-2558(00)01091-8 3, 321 (2001).
64. P. Vonlanthen, E. Felder, L. Degiorgi, H. R. Ott, D. P. Young, A. D. Bianchi, and Z. Fisk, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.10076 62, 10076 (2000).
65. H. R. Ott, M. Chernikov, E. Felder, L. Degiorgi, E. G. Moshopoulou, J. L. Sarrao, and Z. Fisk, Z. Phys. B: Condens. Matter ZPCMDN 0722-3277 10.1007/s002570050297 102, 337 (1997).
66. M. I. Aroyo, A. Kirov, C. Capillas, J. M. Perez-Mato, and H. Wondratschek, Acta Crystallogr., Sect. A: Found. Crystallogr. ACACEQ 0108-7673 10.1107/S0108767305040286 A62, 115 (2006).
67. N. Ogita, S. Nagai, N. Okamoto, M. Udagawa, F. Iga, M. Sera, J. Akimitsu, and S. Kunii, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.224305 68, 224305 (2003).
68. G. Schell, H. Winter, H. Rietschel, and F. Gompf, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.25.1589 25, 1589 (1982).
69. N. Ogita, S. Nagai, N. Okamoto, F. Iga, S. Kunii, T. Akamtsu, J. Akimitsu, and M. Udagawa, J. Solid State Chem. JSSCBI 0022-4596 177, 461 (2004).
70. Z. Yahia, S. Turrell, J. P. Mercurio, and G. Turrell, J. Raman Spectrosc. JRSPAF 0377-0486 24, 207 (1993).
71. L. Shi, Y. L. Gu, L. Y. Chen, Z. C. Yang, J. H. Ma, and Y. T. Qian, Chem. Lett. CMLTAG 0366-7022 10.1246/cl.2003.958 32, 958 (2003).
72. N. Ogita, S. Nagai, M. Udagawa, F. Iga, M. Sera, T. Oguchi, T. Akimitsu, and S. Kunii, Physica B PHYBE3 0921-4526 359, 941 (2005).
73. K. Parlinski, J. Alloys Compd. JALCEU 0925-8388 10.1016/S0925-8388(01) 01329-9 328, 97 (2001);
74. K. Parlinski, J. Łazewski, and Y. Kawazoe, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/S0022-3697(99)00226-7 61, 87 (2000);
75. J. Łazewski, K. Parlinski, W. Szuszkiewicz, and B. Hennion, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.094305 67, 094305 (2003).
76. K. Parlinski, PHONON 4.22 (2003). The PHONON code is only used to check the appearance of LO/TO splitting in the hexaborides due to the convenience of usage, wherein the needed force constants are calculated by the VASP code (Ref.) with the 10×10×1 Monkhorst-Pack (Ref.) k mesh, the other settings are the same as those shown in Table 1.
77. D. Mandrus, B. C. Sales, and R. Jin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.012302 64, 012302 (2001).
78. T. Tanaka, J. Phys. C JPSOAW 0022-3719 7, L177 (1974).