First-principles calculation of structure, electronic and elastic properties of MAlH4(M=Na, K)

Hou Yu-Qing; Zhang Xiao-Dong; Jiang Zhen-Yi

doi:10.7498/aps.59.5667

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Abstract

We have calculated the structure, electronic and elastic properties of MAlH4(M=Na,K) based on density functional theory. We found both NaAlH4 and KAlH4 are insulators and are characterized by Al—H covalent bond and M—AlH4 ionic bond. The elastic constants are small compared with those of other compounds (e.g MgH2) and decrease in the MAlH4(M=Li,Na,K,Rb,Cs) series. We explain this phenomenon according to the volume change of MAlH4(M=Li,Na,K,Rb,Cs) .

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Authors and contacts

(1)Department of Electronic, Northwest University, Xi'an 710069,China; (2)Department of Electronic, Northwest University, Xi'an 710069,China; Institute of Modern Physics, Northwest University, Xi'an 710069,China; (3)Institute of Modern Physics, Northwest University, Xi'an 710069,China
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References

[1]	Bogdanovic B and Schwichardi M 1997 J. Alloys Comp. 153 1
[2]	Kazutoshi M, Nokubo O, Shin-ichi T 2004 Phys. Rev. B 69 245120
[3]	Peles A, Alford J A, Zhu M, Li Y, Chou M Y 2004 Phys. Rev. B 70 165105
[4]	Vajeeston P, Ravindran P, Kjekshus A, Fjellvg H 2005 J. Alloys Comp. 404-406 377
[5]	Chernyshov D, Bosak A, Dmitriev V, Filinchuk Y, Hagemann H Y 2008 Phys. Rev. B 78 172104
[6]	Vajeeston P, Ravindran P, Kjekshus A, Fjellvg H 2005 J. Alloys Comp. 387 97
[7]	Vajeeston P, Ravindran P, Vidya R, Fjellvg H, Kjekshus A 2003 Appl. Phys. Lett. 82 2257
[8]	Vajeeston P, Ravindran P, Vidya R, Fjellvg H, Kjekshus A 2003 Phys. Rev. B 68 212101
[9]	Zhou J J, Chen Y G, Wu C L, Pang L J, Zheng X, Gao T 2009 Aata Phys. Sin. 58 7044 (in Chinese) [周晶晶、陈云贵、吴朝玲、庞立娟、郑欣、高涛 2009 物理学报 58 7044] 〖10] Zhang X D, Jiang Z Y, Hou Y Q, Li L S 2009 J. Phys.: Condens. Matter 21 275401
[10]	Kresse G, Hafner J 1993 Phys. Rev. B 47 R6726
[11]	Kresse G and Furthmuller 1996 J. Comput. Mater. Sci. 6 15
[12]	Hauback B C, Brinks H W, Jensen C M, Maeland A J 2003 J. Alloys Comp. 358 142
[13]	Bastide J P, Claudy P, Letdffe J M, Hajri J E 1987 Rev. Chim. Miner. 24 248
[14]	Ravindran P, Lars Fast, Korzhavyi P A, Johansson B 1998 J. Appl. Phys. 84 4891
[15]	Li X F, Peng W M, Shen X M, Ji G F, Zhao P 2009 Aata Phys. Sin. 58 2660 (in Chinese) [李晓凤、彭卫民、申筱濛、姬广富、赵峰 2009 物理学报 58 2660]
[16]	Liu N N, Song R B, Sun H Y, Du D W 2008 Aata Phys. Sin. 57 7145 (in Chinese) [刘娜娜、宋仁伯、孙翰英、杜大伟 2008 物理学报 57 7145]

Cited By

[1]	Bogdanovic B and Schwichardi M 1997 J. Alloys Comp. 153 1
[2]	Kazutoshi M, Nokubo O, Shin-ichi T 2004 Phys. Rev. B 69 245120
[3]	Peles A, Alford J A, Zhu M, Li Y, Chou M Y 2004 Phys. Rev. B 70 165105
[4]	Vajeeston P, Ravindran P, Kjekshus A, Fjellvg H 2005 J. Alloys Comp. 404-406 377
[5]	Chernyshov D, Bosak A, Dmitriev V, Filinchuk Y, Hagemann H Y 2008 Phys. Rev. B 78 172104
[6]	Vajeeston P, Ravindran P, Kjekshus A, Fjellvg H 2005 J. Alloys Comp. 387 97
[7]	Vajeeston P, Ravindran P, Vidya R, Fjellvg H, Kjekshus A 2003 Appl. Phys. Lett. 82 2257
[8]	Vajeeston P, Ravindran P, Vidya R, Fjellvg H, Kjekshus A 2003 Phys. Rev. B 68 212101
[9]	Zhou J J, Chen Y G, Wu C L, Pang L J, Zheng X, Gao T 2009 Aata Phys. Sin. 58 7044 (in Chinese) [周晶晶、陈云贵、吴朝玲、庞立娟、郑欣、高涛 2009 物理学报 58 7044] 〖10] Zhang X D, Jiang Z Y, Hou Y Q, Li L S 2009 J. Phys.: Condens. Matter 21 275401
[10]	Kresse G, Hafner J 1993 Phys. Rev. B 47 R6726
[11]	Kresse G and Furthmuller 1996 J. Comput. Mater. Sci. 6 15
[12]	Hauback B C, Brinks H W, Jensen C M, Maeland A J 2003 J. Alloys Comp. 358 142
[13]	Bastide J P, Claudy P, Letdffe J M, Hajri J E 1987 Rev. Chim. Miner. 24 248
[14]	Ravindran P, Lars Fast, Korzhavyi P A, Johansson B 1998 J. Appl. Phys. 84 4891
[15]	Li X F, Peng W M, Shen X M, Ji G F, Zhao P 2009 Aata Phys. Sin. 58 2660 (in Chinese) [李晓凤、彭卫民、申筱濛、姬广富、赵峰 2009 物理学报 58 2660]
[16]	Liu N N, Song R B, Sun H Y, Du D W 2008 Aata Phys. Sin. 57 7145 (in Chinese) [刘娜娜、宋仁伯、孙翰英、杜大伟 2008 物理学报 57 7145]

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Vol. 59, Issue 8 - 2010-04-20

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First-principles calculation of structure, electronic and elastic properties of MAlH4(M=Na, K)

1. (1)Department of Electronic, Northwest University, Xi'an 710069,China; (2)Department of Electronic, Northwest University, Xi'an 710069,China; Institute of Modern Physics, Northwest University, Xi'an 710069,China; (3)Institute of Modern Physics, Northwest University, Xi'an 710069,China

Received Date: 2009-10-22

Accepted Date: 2009-12-04

Available Online: 2010-08-15

Abstract: We have calculated the structure, electronic and elastic properties of MAlH4(M=Na,K) based on density functional theory. We found both NaAlH4 and KAlH4 are insulators and are characterized by Al—H covalent bond and M—AlH4 ionic bond. The elastic constants are small compared with those of other compounds (e.g MgH2) and decrease in the MAlH4(M=Li,Na,K,Rb,Cs) series. We explain this phenomenon according to the volume change of MAlH4(M=Li,Na,K,Rb,Cs) .

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Reference (16)

[1]	Bogdanovic B and Schwichardi M 1997 J. Alloys Comp. 153 1
[2]	Kazutoshi M, Nokubo O, Shin-ichi T 2004 Phys. Rev. B 69 245120
[3]	Peles A, Alford J A, Zhu M, Li Y, Chou M Y 2004 Phys. Rev. B 70 165105
[4]	Vajeeston P, Ravindran P, Kjekshus A, Fjellvg H 2005 J. Alloys Comp. 404-406 377
[5]	Chernyshov D, Bosak A, Dmitriev V, Filinchuk Y, Hagemann H Y 2008 Phys. Rev. B 78 172104
[6]	Vajeeston P, Ravindran P, Kjekshus A, Fjellvg H 2005 J. Alloys Comp. 387 97
[7]	Vajeeston P, Ravindran P, Vidya R, Fjellvg H, Kjekshus A 2003 Appl. Phys. Lett. 82 2257
[8]	Vajeeston P, Ravindran P, Vidya R, Fjellvg H, Kjekshus A 2003 Phys. Rev. B 68 212101
[9]	Zhou J J, Chen Y G, Wu C L, Pang L J, Zheng X, Gao T 2009 Aata Phys. Sin. 58 7044 (in Chinese) [周晶晶、陈云贵、吴朝玲、庞立娟、郑欣、高涛 2009 物理学报 58 7044] 〖10] Zhang X D, Jiang Z Y, Hou Y Q, Li L S 2009 J. Phys.: Condens. Matter 21 275401
[10]	Kresse G, Hafner J 1993 Phys. Rev. B 47 R6726
[11]	Kresse G and Furthmuller 1996 J. Comput. Mater. Sci. 6 15
[12]	Hauback B C, Brinks H W, Jensen C M, Maeland A J 2003 J. Alloys Comp. 358 142
[13]	Bastide J P, Claudy P, Letdffe J M, Hajri J E 1987 Rev. Chim. Miner. 24 248
[14]	Ravindran P, Lars Fast, Korzhavyi P A, Johansson B 1998 J. Appl. Phys. 84 4891
[15]	Li X F, Peng W M, Shen X M, Ji G F, Zhao P 2009 Aata Phys. Sin. 58 2660 (in Chinese) [李晓凤、彭卫民、申筱濛、姬广富、赵峰 2009 物理学报 58 2660]
[16]	Liu N N, Song R B, Sun H Y, Du D W 2008 Aata Phys. Sin. 57 7145 (in Chinese) [刘娜娜、宋仁伯、孙翰英、杜大伟 2008 物理学报 57 7145]

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