Stability of MnB2 with AlB2-type structure revealed by first-principles calculations and experiments

Applied Physics Letters

Volumn 102, Issue 6, 2013, Pages

  Gou, Huiyang ^a,b   Steinle Neumann, Gerd ^a   Bykova, Elena ^a,b   Nakajima, Yoichi ^a   Miyajima, Nobuyoshi ^a   Li, Yuan ^a   Ovsyannikov, Sergey V ^a   Dubrovinsky, Leonid S ^a   Dubrovinskaia, Natalia ^b  

^a UNIVERSITÄT BAYREUTH   (Germany)

^b UNIVERSITY OF BAYREUTH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AMBIENT PRESSURES; COMPUTATIONAL PREDICTIONS; DENSITY FUNCTIONALS; FIRST-PRINCIPLES CALCULATION; GENERALIZED GRADIENT APPROXIMATIONS; GGA + U; HIGH-TEMPERATURE EXPERIMENTS; MODERATE PRESSURES; SUPERHARD MATERIAL; TYPE STRUCTURES;

DENSITY FUNCTIONAL THEORY; EXPERIMENTS;

CALCULATIONS;

EID: 84874267602     PISSN: 00036951     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4792273     Document Type: Article

References (39)

1. R. B. Kaner, J. J. Gilman, and S. H. Tolbert, Science 308, 1268 (2005). 10.1126/science.1109830
2. R. W. Cumberland, M. B. Weinberger, J. J. Gilman, S. M. Clark, S. H. Tolbert, and R. B. Kaner, J. Am. Chem. Soc. 127, 7264 (2005). 10.1021/ja043806y
3. H. Y. Chung, M. B. Weinberger, J. B. Levine, R. W. Cumberland, A. Kavner, J. M. Yang, S. H. Tolbert, and R. B. Kaner, Science 316, 436 (2007). 10.1126/science.1139322
4. H. Y. Gou, L. Hou, J. W. Zhang, H. Li, G. F. Sun, and F. M. Gao, Appl. Phys. Lett. 88, 221904 (2006). 10.1063/1.2208367
5. Z. Y. Chen, H. J. Xiang, J. Yang, J. G. Hou, and Q. S. Zhu, Phys. Rev. B 74, 012102 (2006). 10.1103/PhysRevB.74.012102
6. X. Hao, Y. Xu, Z. Wu, D. Zhou, X. Liu, X. Cao, and J. Meng, Phys. Rev. B 74, 224112 (2006). 10.1103/PhysRevB.74.224112
7. Y. X. Wang, Appl. Phys. Lett. 91, 101904 (2007). 10.1063/1.2780077
8. Y. Liang and B. Zhang, Phys. Rev. B 76, 132101 (2007). 10.1103/PhysRevB.76.132101
9. W. Zhou, H. Wu, and T. Yildirim, Phys. Rev. B 76, 184113 (2007). 10.1103/PhysRevB.76.184113
10. X. Q. Chen, C. L. Fu, M. Krcmar, and G. S. Painter, Phys. Rev. Lett. 100, 196403 (2008). 10.1103/PhysRevLett.100.196403
11. H. Y. Gou, Z. B. Wang, J. W. Zhang, S. T. Yan, and F. M. Gao, Inorg. Chem. 48, 581 (2009). 10.1021/ic8019606
12. N. Dubrovinskaia, L. Dubrovinsky, and V. L. Solozhenko, Science 318, 1550c (2007). 10.1126/science.1147650
13. J. Q. Qin, D. W. He, J. H. Wang, L. M. Fang, L. Li, Y. J. Li, J. Hu, Z. L. Kou, and Y. Bi, Adv. Mater. 20, 4780 (2008). 10.1002/adma.200801471
14. Q. F. Gu, G. Krauss, and W. Steurer, Adv. Mater. 20, 3620 (2008). 10.1002/adma.200703025
15. S. Aydin and M. Simsek, Phys. Rev. B 80, 134107 (2009). 10.1103/PhysRevB.80.134107
16. I. Binder, B. Post, Acta Cryst. 13, 356 (1960). 10.1107/S0365110X60000820
17. M. C. Cadeville, J. Phys. Chem. Solids 27, 667 (1966). 10.1016/0022-3697(66)90217-4
18. L. Andersson, B. Dellby, and H. P. Myers, Solid State Commun. 4, 77 (1966). 10.1016/0038-1098(66)90275-4
19. M. Kasaya, T. Hihara, and Y. Koi, J. Phys. Soc. Jpn. 26, 1549 (1969). 10.1143/JPSJ.26.1549
20. M. Kasaya and T. Hihara, J. Phys. Soc. Jpn. 29, 336 (1970). 10.1143/JPSJ.29.336
21. E. Legrand and S. Neov, Solid State Commun. 10, 883 (1972). 10.1016/0038-1098(72)90213-X
22. A. Cely, L. Tergenius, and T. Lundstrom, J. Less-Common Met. 61, 193 (1978). 10.1016/0022-5088(78)90214-X
23. G. E. Grechnev, N. V. Ushakova, P. D. Kervalishvili, G. G. Kvachantiradze, and K. S. Kharebov, Low Temp. Phys. 23, 217 (1997). 10.1063/1.593361
24. P. Vajeeston, P. Ravindran, C. Ravi, and R. Asokamani, Phys. Rev. B 63, 045115 (2001). 10.1103/PhysRevB.63.045115
25. X. Meng, K. Bao, P. Zhu, Z. He, Q. Tao, J. Li, Z. Mao, and T. Cui, J. Appl. Phys. 111, 112616 (2012). 10.1063/1.4726230
26. S. Khmelevskyi and P. Mohn, J. Phys.: Condens. Matter 24, 016001 (2012). 10.1088/0953-8984/24/1/016001
27. B. Wang, X. Li, Y. X. Wang, and Y. F. Tu, J. Phys. Chem. C 115, 21429 (2011). 10.1021/jp2073683
28. E. Bykova, G. Parakhonskiy, N. Dubrovinskaia, D. Chernyshov, and L. S. Dubrovinsky, J. Solid State Chem. 194, 188 (2012). 10.1016/j.jssc.2012.05.011
29. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
30. G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
31. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
32. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
33. F. Birch, Phys. Rev. 71, 809 (1947). 10.1103/PhysRev.71.809
34. B. Sanyal, O. Bengone, and S. Mirbt, Phys. Rev. B 68, 205210 (2003). 10.1103/PhysRevB.68.205210
35. L. M. Sandratskii, P. Bruno, and J. Kudrnovsky, Phys. Rev. B 69, 195203 (2004). 10.1103/PhysRevB.69.195203
36. J. A. Chan, J. Z. Liu, H. Raebiger, S. Lany, and A. Zunger, Phys. Rev. B 78, 184109 (2008). 10.1103/PhysRevB.78.184109
37. S. Lany, H. Raebiger, and A. Zunger, Phys. Rev. B 77, 241201 R (2008). 10.1103/PhysRevB.77.241201
38. B. Cordero, V. Gómez, A. E. Platero-Prats, M. Revés, J. Echeverría, E. Cremades, F. Barragán, and S. Alvarez, Dalton Trans. 21, 2832 (2008). 10.1039/b801115j
39. P. Gütlich and H. A. Goodwin, Spin Crossover in Transition Metal Compounds II (Springer, Heidelberg, 2004).