First-principles study of electronic properties and stability of Nb5SiB2 (001) surface

doi:10.1088/1674-1056/20/3/037101

Abstract The density functional calculations are performed to study the electronic structure and stability of Nb₅SiB₂ (001) surface with different terminations. The calculated cleavage energies along the (001) planes in Nb₅SiB₂ are 5.015 ·m^-2 and 6.593 J·m^-2 with the break of Nb–Si and Nb–NbB bonds, respectively. There exists a close correlation between the surface relaxation including surface ripple and the cleavage energy: the larger the cleavage energy, the larger the surface relaxation. Moreover, the surface stability of the Nb₅SiB₂ (001) with different terminations has been investigated by the chemical potential phase diagram. From a thermodynamics point of view, the four terminations can be stabilized under different conditions. In chemical potential space, NbB (Nb) and Nb (Si) terminations are just stable in a small area, whereas Si (Nb) and Nb (NbB) terminations are stable in a large area (the letters in brackets represent the subsurface atoms).

Keywords: first principles Nb₅SiB₂ surface electronic properties surface stability

Received: 04 October 2010
Revised: 25 October 2010
Accepted manuscript online:

PACS:	71.15.Nc	(Total energy and cohesive energy calculations)
	73.20.At	(Surface states, band structure, electron density of states)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 50771004).

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Xu Yu-Jiang-Zi(许昱江子), Shang Jia-Xiang(尚家香), and Wang Fu-He(王福合) First-principles study of electronic properties and stability of Nb₅SiB₂ (001) surface 2011 Chin. Phys. B 20 037101

[1]	Rodrigues G, Nunes C A, Suzuki P A and Coelho G C 2004 it Intermetallics 12 181
[2]	Kim J H, Tabaru T, Hirai H Kitahara A and Hanada S 2003 Scrip. Mater. 48 1439
[3]	Kim W Y, Tanaka H, Kasama A and Hanada S 2001 Intermetallics 9 827
[4]	Kim W Y, Tanaka H and Hanada S 2002 Intermetallics 10 625
[5]	Kim W Y, Yeo I D, Ra T Y, Cho G S and Kim M S 2004 J. Alloys Compounds 364 186
[6]	Zhao J C, Peluso L A, Jackson M R and Tan L Z 2003 J. Alloys Compounds 360 183
[7]	Geng J, Tsakiropoulos P and Shao G 2006 Intermetallics bf 14 227
[8]	Chan K S 2002 Mater. Sci. Eng. A 329-331 513
[9]	Zelenitsas K and Tsakiropoulos P 2006 Intermetallics 14 639
[10]	Geng J, Tsakiropoulos P and Shao G S 2006 Mater. Sci. Eng. A 441 26
[11]	Geng J, Tsakiropoulos P and Shao G H 2007 Intermetallics bf 15 69
[12]	Geng J and Tsakiropoulos P 2007 Intermetallics 15 270
[13]	Chattopadhyay K, Balachandran G, Mitra R and Ray K K 2006 it Intermetallics 14 1452
[14]	Sha J B, Hirai H, Tabaru T, Kitahara A, Ueno A and Hanada S 2004 Mater. Sci. Eng. A 364 151
[15]	Behrani V, Thom A J, Kramer M J and Akinc M 2006 it Intermetallics 14 24
[16]	Candioto K C G, Nunes C A, Coelho G C and Suzuki P A 2001 Mater. Character 47 241
[17]	Brauner A, Nunes C A, Bortolozo A D, Rodrigues G and Machado A J S 2009 Solid State Commun. 149 467
[18]	Yang Z J, Guo Y D, Li J, Liu J C, Dai W, Cheng X L and Yang X D 2010 Chin. Phys. B 19 077102
[19]	Gu M H, Shi M, Lin L, Liu B L and Liu X L 2010 Acta Phys. Sin. 59 2836 (in Chinese)
[20]	Yun J N and Zhang Z Y 2009 Chin. Phys. B 18 2945
[21]	Xie Y P, Luo Y and Liu S J 2007 Chin. Phys. 16 1429
[22]	Bottin F, Finocchi F and Noguera C 2003 Phys. Rev. B bf 68 035418
[23]	Zheng L, Jiang C B, Shang J X and Xu H B 2009 Chin. Phys. B 18 1647
[24]	Ni G X and Wang Y X 2009 Chin. Phys. B 18 1194
[25]	Kresse G and Hafner J 1993 Phys. Rev. B 48 13115
[26]	Kresse G and Furthm"Auller 1996 J. Phys. Rev. B 54 11169
[27]	Kresse G and Furthm"Auller 1996 J. Comput. Mater. Sci. 6 15
[28]	Bl"Aochl PE 1994 Phys. Rev. B 50 17953
[29]	Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[30]	Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J and Fiolhais C 1992 Phys. Rev. B 46 6671
[31]	Katrych S, Grytsiv A, Bondar A, Rogl P, Velikamova T and M Bohn M 2004 J. Solid State Chem. 177 493
[32]	Zhang H Z and Wang S Q 2007 Acta Materialia 55 4645
[33]	Heigets E, Goddard W A, Kotomin E A, Eglitis R I and Borstel G 2004 Phys. Rev. B 69 035408
[34]	Shang J X, Guan K and Wang F H 2010 J. Phys.: Condens. Matter 22 085004
[35]	Dean J A 1999 Lange's Handbook of Chemistry (New York: Mcgraw-Hill)
[36]	Qian G X, Martin R M and Chahi D J 1998 Phys. Rev. B 38 7649
[37]	Northrup J E 1989 Phys. Rev. Lett. 62 2487
[38]	Kitchin J R, Reuter K and Scheffler M 2001 Phys. Rev. B bf 64 035305
[39]	Liu S Y, Shang J X, Wang F H and Zhang Y 2009 Phys. Rev. B 79 075419
[40]	Liu S Y, Shang J X, Wang F H, Liu S Y, Zhang Y and Xu H B 2009 it Phys. Rev. B 80 085414

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First-principles study of electronic properties and stability of Nb5SiB2 (001) surface

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First-principles study of electronic properties and stability of Nb₅SiB₂ (001) surface