Structural, elastic, electronic, and thermodynamic properties of MgAgSb investigated by density functional theory

doi:10.1088/1674-1056/25/8/086302

Abstract The structural, elastic, electronic, and thermodynamic properties of thermoelectric material MgAgSb in γ, β, α phases are studied with first-principles calculations based on density functional theory. The optimized lattice constants accord well with the experimental data. According to the calculated total energy of the three phases, the phase transition order is determined from α to γ phase with cooling, which is in agreement with the experimental result. The physical properties such as elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and anisotropy factor are also discussed and analyzed, which indicates that the three structures are mechanically stable and each has a ductile feature. The Debye temperature is deduced from the elastic properties. The total density of states (TDOS) and partial density of states (PDOS) of the three phases are investigated. The TDOS results show that the γ phase is most stable with a pseudogap near the Fermi level, and the PDOS analysis indicates that the conduction band of the three phases is composed mostly of Mg-3s, Ag-4d, and Sb-5p. In addition, the changes of the free energy, entropy, specific heat, thermal expansion of γ-MgAgSb with temperature are obtained successfully. The obtained results above are important parameters for further experimental and theoretical tuning of doped MgAgSb as a thermoelectric material at high temperature.

Keywords: first-principles elastic properties electronic structure thermodynamic properties

Received: 23 January 2016
Revised: 09 April 2016
Accepted manuscript online:

PACS:	63.20.dk	(First-principles theory)
	62.20.D-	(Elasticity)
	73.22.-f	(Electronic structure of nanoscale materials and related systems)
	05.70.-a	(Thermodynamics)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11504088), the Fund from Henan University of Technology, China (Grant Nos. 2014YWQN08 and 2013JCYJ12), the Natural Science Fund from the Henan Provincial Education Department, China (Grant No. 16A140027), the Natural Science Foundation of Shaanxi Province of China (Grant Nos. 2013JQ1018 and 15JK1759), and the Science Foundation of Northwest University of China (Grant No. 14NW23).

Corresponding Authors: Xiao-Dong Zhang
E-mail: zhangxiaodong@nwu.edu.cn

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Jun-Fei Wang(王俊斐), Xiao-Nan Fu(富笑男), Xiao-Dong Zhang(张小东), Jun-Tao Wang(王俊涛), Xiao-Dong Li(李晓东), Zhen-Yi Jiang(姜振益) Structural, elastic, electronic, and thermodynamic properties of MgAgSb investigated by density functional theory 2016 Chin. Phys. B 25 086302

[1]	Galanakis I, Mavropoulos P and Dederichs P H 2006 J. Phys. D:Appl. Phys. 39 765
[2]	Nanda B R K and Dasgupta I 2003 J. Phys.:Condens. Matter 15 7307
[3]	Yang J, Li H, Wu T, Zhang W, Chen L and Yang J 2008 Adv. Funct. Mater. 18 2880
[4]	Riffat S B and Ma X 2003 Appl. Therm. Eng. 23 913e935
[5]	Aliev F G, Kozyrkov V V, Moshchalkov V V, Scolozdra R V, Durczewski K and Für Z 1990 Physica B:Condens. Matter 80 353e357
[6]	Ogut S and Rabe K M 1995 Phys. Rev. B 51 66627e10453
[7]	Sawai W A, Lin H, Markiewicz R S, Wray L A, Xia Y, Xu S Y, Hasan M Z and Bansil A 2010 Phys. Rev. B 82 125208
[8]	Kirkham M J, Santos A M and Rawn C J 2012 Phys. Rev. B 85 144120.
[9]	Ying P J, Liu X H, Fu C G, Yue X Q, Xie H H, Zhao X B, Zhang W Q and Zhu T J 2015 Chem. Mater. 27 909
[10]	Zhao H, Sui J, Tang Z, Lan Y, Jie Q, Kraemer D, McEnaney K, Guloy A, Chen G and Ren Z 2014 Nano Energy 7 97
[11]	Kraemer D, Sui J, McEnaney K, Zhao H, Jie Q, Ren Z F and Chen G 2015 Energy Environ. Sci. 8 1299
[12]	Shuai J, Kim H S, Lan Y, Chen S, Liu Y, Zhao H, Sui J and Ren Z 2015 Nano Energy 11 640
[13]	Frost B R T and Raynor G V 1950 Proc. R. Soc. London A 203 132
[14]	Kresse G and Hafner J 1993 Phys. Rev. B 47 558
[15]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[16]	Blöchl P E 1994 Phys. Rev. B 50 17953
[17]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[18]	Roza A O, Perez D A and Luanea V 2011 Comput. Phys. Commun. 182 2232
[19]	Miao N H and Ghosez P 2015 J. Phys. Chem. C 119 14017
[20]	Yu Y, Chen C L, Zhao G D, Zhen X L and Zhu X H 2014 Chin. Phys. B 23 106301
[21]	Chen B S, Li Y Z, Guan X Y, Wang C, Wang C X and Gao Z Y 2015 Comput. Mater. Sci. 105 66
[22]	Zafar M, Ahmed S, Shakil M, Choudhary M A and Mahmood K 2015 Chin. Phys. B 24 076106
[23]	Bouhemadou A, Zerarga F, Almuhayya A and Omran S B 2011 Mater. Res. Bull. 46 2252
[24]	Voigt W 1928 Lehrbuch der Kristallphysik, Teubner, Leipzig
[25]	Reuss A 1929 "Berechnung der Fliessgrenze von Mischkristallen auf Grund der Plastizitaettsbediengung fuer EinKristalle", Z. Angew. Math. Mech. 9 49
[26]	Wang J F, Gao A H, Chen W Z, Zhang X D, Zhou B and Jiang Z Y 2013 J. Magn. Magn. Mater. 333 93
[27]	Duan J, Zhou T, Zhang L, Du J G, Jiang G and Wang H B 2015 Chin. Phys. B 24 096201
[28]	Pugh S F 1954 Philos. Mag. 45 823
[29]	Guechi A, Merabet A and Chegaar M 2015 J. Alloys Compd. 623 219
[30]	Lu Q, Zhang H Y, Chen Y, Chen X Y and Ji G F 2016 Chin. Phys. B 25 026401
[31]	Zhang W, Chen Q Y, Zeng Z Y and Cai L C 2015 Chin. Phys. B 24 107101
[32]	Li D D, Zhao H Z, Li S M, Wei B P, Shuai J and Shi C L 2015 Adv. Funct. Mater. 25 12
[33]	Mehl M J, Osburn J E, Papaconstantopoulos D A and Klein B M 1999 Phys. Rev. B 41 10311
[34]	Feng S Q, Li J Y and Cheng X L 2015 Chin. Phys. B 24 036301
[35]	Daho S, Ameri M, Douri Y A, Bensaid D, Varshney D and Ameri I 2016 Mater. Sci. Semicond. Process. 41 102

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Structural, elastic, electronic, and thermodynamic properties of MgAgSb investigated by density functional theory

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