Mechanical and Magnetic Properties of Rh and RhH: First-Principles Calculations
CUI Xin1, WANG Jian-Tao2, LIANG Xi-Xia1, ZHAO Guo-Zhong3
1School of Physical Science and Technology, Inner Mongolia University, Hohhot 0100212Institute of Physics, Chinese Academy of Sciences, Beijing 1001903Department of Physics, Capital Normal University, Beijing 100037
Mechanical and Magnetic Properties of Rh and RhH: First-Principles Calculations
CUI Xin1, WANG Jian-Tao2, LIANG Xi-Xia1, ZHAO Guo-Zhong3
1School of Physical Science and Technology, Inner Mongolia University, Hohhot 0100212Institute of Physics, Chinese Academy of Sciences, Beijing 1001903Department of Physics, Capital Normal University, Beijing 100037
摘要Mechanical and magnetic properties of Rh in bcc, fcc structures and RhH in cubic structure are investigated by using first-principles calculations. Theoretical strengths of these structures are given for the first time. The results show that the NaCl-type cubic RhH has a lower bulk modulus and a theoretical strength larger than those of Rh in bcc and fcc structures. A strong magneto-volume effect of a transition from ``low magnetic moment-low cell volume'' to ``high magnetic moment-large cell volume'' is also found for both the bcc and fcc Rh structures as well as RhH.
Abstract：Mechanical and magnetic properties of Rh in bcc, fcc structures and RhH in cubic structure are investigated by using first-principles calculations. Theoretical strengths of these structures are given for the first time. The results show that the NaCl-type cubic RhH has a lower bulk modulus and a theoretical strength larger than those of Rh in bcc and fcc structures. A strong magneto-volume effect of a transition from ``low magnetic moment-low cell volume'' to ``high magnetic moment-large cell volume'' is also found for both the bcc and fcc Rh structures as well as RhH.
CUI Xin;WANG Jian-Tao;LIANG Xi-Xia;ZHAO Guo-Zhong. Mechanical and Magnetic Properties of Rh and RhH: First-Principles Calculations[J]. 中国物理快报, 2010, 27(2): 27101-027101.
CUI Xin, WANG Jian-Tao, LIANG Xi-Xia, ZHAO Guo-Zhong. Mechanical and Magnetic Properties of Rh and RhH: First-Principles Calculations. Chin. Phys. Lett., 2010, 27(2): 27101-027101.
[1] Schlapbach Z A 2001 Nature 414 353 [2] Sigalas M, Papaconstantopoulos D A and Bacalis N C 1992 Phys. Rev. B 45 5777 [3] Moruzzi V L and Marcus P M 1993 Phys. Rev. B 48 7665 [4] Ozoli\c{nv{s V and K\"{orling M 1993 Phys. Rev. B 48 18304 [5] Cox A J, Louderback J G and Bloomfield L A 1993 Phys. Rev. Lett. 71 923 [6] Apsel S E, Emmert J W, Deng J and Bloomfield L A 1996 Phys. Rev. Lett. 76 1441 [7] Pfandzelter R, Steierl G and Rau C 1996 Phys. Rev. Lett. 74 3467 [8] Du H J, Guo L C, Li D Ch, Yu D L and He J L 2009 Chin. Phys. Lett. 26 016403 [9] Hao A M, Yang X C, Li J, Xin W, Zhang S H, Zhang X Y and Liu R P 2009 Chin. Phys. Lett. 26 077103 [10] Moruzzi V L and Marcus P M 1989 Phys. Rev. B 39 471 [11] H\"{uger E and Osuch K 2005 Eur. Phys. J. B 44 145 [12] H\"{uger E and Osuch K 2004 Solid State Commun. 131 175 [13] Cui X, Wang J T, Liang X X and Zhao G Zh 2009 Solid State Commun. 149 322 [14] Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169 [15] Kresse G and Furthmuller J 1996 Comput. Mater. Sci. 6 15 [16] Bl\"{ochl P E 1994 Phys. Rev. B 50 17953 [17] Kresse G and Joubert J 1999 Phys. Rev. B 59 1758 [18] Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244 [19] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J et al 1992 Phys. Rev. B 46 6671 [20] Monkhorst H J and Pack J D 1972 Phys. Rev. B 13 5188 [21] Birch F 1947 Phys. Rev. 71 809 [22] Sandera P, Pokluda J, Wang L G and Sob M 1997 Mater. Sci. Eng. A 234--236 370 [23] Setoyama1 D, Ito M, Matsunaga J, Muta H et al 2005 J. Alloys Compd. 394 207 [24] Setoyama D, Matsunaga J, Muta H, Uno M and Yamanaka S 2004 J. Alloys Compd. 381 215 [25] Mehl M J and Papaconstantopoulos D A 1996 Phys. Rev. B 54 4519 [26] K\"{orling M and H\"{aglund J 1992 Phys. Rev. B 45 13293
2010, Vol. 27 
