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The phase transitions, elastic and thermodynamic properties of MnPd are investigated using first-principles calculations. The elastic constant calculations indicate that the paramagnetic cubic structure is unstable to external strain and the softening of C11-C12 triggers the paramagnetic cubic phase transformation. The paramagnetic tetragonal structure is mechanically and dynamically stable. When considering the magnetic property, a antiferromagnetic tetragonal structure is lower in energy than the paramagnetic tetragonal structure. So we can conclude that the structural behaviors of MnPd alloys change from paramagnetic cubic to paramagnetic tetragonal, and then to antiferromagnetic tetragonal structure. Moreover, we employ quasiharmonic approximation to calculate the heat capacity and the Debye temperature.
[1] Luo L J, Zhong C G, Jiang X F, Fang J H, Jiang Q 2010 Acta Phys. Sin. 59 0521 (in Chinese) [罗礼进, 仲崇贵, 江学范, 方靖淮, 蒋青 2010 59 0521]
[2] Zhao J J, Shu D, Qi X, Liu E K, Zhu Wei, Feng L, Wang W H, Wu G H 2011 Acta Phys. Sin. 60 107103 (in Chinese) [赵晶晶, 舒迪, 祁欣, 刘恩克, 朱伟, 冯琳, 王文洪, 吴光恒 2011 60 107103]
[3] Zhao K, Zhang K, Wang J J, Yu J, Wu S X 2011 Acta Phys. Sin. 60 127101 (in Chinese) [赵昆, 张坤, 王家佳, 于金, 吴三械 2011 60 127101]
[4] Luo L J, Zhong C G, Fang J H, Zhao Y L, Zhou P X, Jiang X F 2011 Acta Phys. Sin. 60 127502 (in Chinese) [罗礼进, 仲崇贵, 方靖淮, 赵永林, 周朋霞, 江学范 2011 60 127502]
[5] Zhu W, Liu E K, Zhang C Z, Qin Y B, Luo H Z, Wang W H, Du Z W, Li J Q, Wu G H 2012 Acta Phys. Sin. 61 027502 (in Chinese) [朱伟, 刘恩克, 张常在, 秦元斌, 罗鸿志, 王文洪, 杜志伟, 李建奇, 吴光恒 2012 61 027502]
[6] Kren E, Solyom J 1966 Phys. Lett. 22 273
[7] Umetsu R Y, Fukamichi K, Sakuma A 2002 J. Magn. Magn. Mater. 239 530
[8] Kubota M, Ono K, Umetsu R Y, Akinaga H, Sakuma A, Fukamichi K 2007 Appl. Phys. Lett. 90 091911
[9] Umetsu R Y, Mitsumata C, Sakuma A, Fukamichi K 2003 J. Magn. Soc. Jpn. 3 59
[10] Yamada H, Shimizu H, Yamamoto K, Uebayashi K 2006 J. Alloys Compd. 415 31
[11] Chen W Z, Li Q, Jiang Z Y, Zhang X D, Si L, Li L S, Wu R 2012 Physica B 407 2748
[12] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[13] Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169
[14] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[15] Kresse G, Joubert D 1990 Phys. Rev. B 59 1758
[16] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[17] Chen W Z, Jiang Z Y, Si L, Li L S, Zhou B 2011 Solid State Commun. 151 1433
[18] Li X F, Peng W M, Shen X M, Ji G F, Zhao F 2009 Acta Phys. Sin. 58 2660 (in Chinese) [李晓凤, 彭卫民, 申筱, 姬广富, 赵峰 2009 58 2660]
[19] Li X F, Liu Z L, Peng W M, Zhao A K 2011 Acta Phys. Sin. 60 076501 (in Chinese) [ 李晓凤, 刘中利, 彭卫民, 赵阿可 2011 60 076501]
[20] Hill R 1952 Proc. Phys. Soc. Lond. 65 347
[21] Zhang Y, Ke X Z, Chen C F, Yang J, Kent P R C 2009 Phys. Rev. B 80 024304
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[1] Luo L J, Zhong C G, Jiang X F, Fang J H, Jiang Q 2010 Acta Phys. Sin. 59 0521 (in Chinese) [罗礼进, 仲崇贵, 江学范, 方靖淮, 蒋青 2010 59 0521]
[2] Zhao J J, Shu D, Qi X, Liu E K, Zhu Wei, Feng L, Wang W H, Wu G H 2011 Acta Phys. Sin. 60 107103 (in Chinese) [赵晶晶, 舒迪, 祁欣, 刘恩克, 朱伟, 冯琳, 王文洪, 吴光恒 2011 60 107103]
[3] Zhao K, Zhang K, Wang J J, Yu J, Wu S X 2011 Acta Phys. Sin. 60 127101 (in Chinese) [赵昆, 张坤, 王家佳, 于金, 吴三械 2011 60 127101]
[4] Luo L J, Zhong C G, Fang J H, Zhao Y L, Zhou P X, Jiang X F 2011 Acta Phys. Sin. 60 127502 (in Chinese) [罗礼进, 仲崇贵, 方靖淮, 赵永林, 周朋霞, 江学范 2011 60 127502]
[5] Zhu W, Liu E K, Zhang C Z, Qin Y B, Luo H Z, Wang W H, Du Z W, Li J Q, Wu G H 2012 Acta Phys. Sin. 61 027502 (in Chinese) [朱伟, 刘恩克, 张常在, 秦元斌, 罗鸿志, 王文洪, 杜志伟, 李建奇, 吴光恒 2012 61 027502]
[6] Kren E, Solyom J 1966 Phys. Lett. 22 273
[7] Umetsu R Y, Fukamichi K, Sakuma A 2002 J. Magn. Magn. Mater. 239 530
[8] Kubota M, Ono K, Umetsu R Y, Akinaga H, Sakuma A, Fukamichi K 2007 Appl. Phys. Lett. 90 091911
[9] Umetsu R Y, Mitsumata C, Sakuma A, Fukamichi K 2003 J. Magn. Soc. Jpn. 3 59
[10] Yamada H, Shimizu H, Yamamoto K, Uebayashi K 2006 J. Alloys Compd. 415 31
[11] Chen W Z, Li Q, Jiang Z Y, Zhang X D, Si L, Li L S, Wu R 2012 Physica B 407 2748
[12] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[13] Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169
[14] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[15] Kresse G, Joubert D 1990 Phys. Rev. B 59 1758
[16] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[17] Chen W Z, Jiang Z Y, Si L, Li L S, Zhou B 2011 Solid State Commun. 151 1433
[18] Li X F, Peng W M, Shen X M, Ji G F, Zhao F 2009 Acta Phys. Sin. 58 2660 (in Chinese) [李晓凤, 彭卫民, 申筱, 姬广富, 赵峰 2009 58 2660]
[19] Li X F, Liu Z L, Peng W M, Zhao A K 2011 Acta Phys. Sin. 60 076501 (in Chinese) [ 李晓凤, 刘中利, 彭卫民, 赵阿可 2011 60 076501]
[20] Hill R 1952 Proc. Phys. Soc. Lond. 65 347
[21] Zhang Y, Ke X Z, Chen C F, Yang J, Kent P R C 2009 Phys. Rev. B 80 024304
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