Electronic and mechanical properties of half-metallic half-Heusler compounds CoCrZ (Z=S, Se, and Te)

doi:10.1088/1674-1056/27/1/017103

Abstract The electronic structures, magnetic properties, half-metallicity, and mechanical properties of half-Heulser compounds CoCrZ (Z=S, Se, and Te) were investigated using first-principles calculations within generalized gradient approximation based on the density function theory. The half-Heusler compounds show half-metallic properties with a half-metallic gap of 0.15 eV for CoCrS, 0.10 eV for CoCrSe, and 0.31 eV for CoCrTe at equilibrium lattice constant, respectively. The total magnetic moments are 3.00μ_B per formula unit, which agrees well with the Slater-Pauling rule. The half-metallicity, elastic constants, bulk modulus, shear modulus, Pough's ratio, Frantesvich ratio, Young's modulus, Poisson's ratio, and Debye temperature at equilibrium lattice constant and versus lattice constants are reported for the first time. The results indicate that the half-Heulser compounds CoCrZ (Z=S, Se, and Te) maintain the perfect half-metallic and mechanical stability within the lattice constants range of 5.18-5.43 Å for CoCrS, 5.09-5.61 Å for CoCrSe, and 5.17-6.42 Å for CoCrTe, respectively.

Keywords: half-Heusler half-metallicity elastic constants first-principles

Received: 03 November 2017
Accepted manuscript online:

PACS:	71.20.Be	(Transition metals and alloys)
	75.50.-y	(Studies of specific magnetic materials)
	62.20.de	(Elastic moduli)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11647133 and 11674113), the Natural Science Foundation of Hubei Province, China (Grant Nos. 2017CFB740 and 2014CFB631), the Scientific Research Items Foundation of Hubei Educational Committee, China (Grant Nos. Q20141802, Q20161803, B2016091, and D20171803), and Hubei Provincial Collaborative Innovation Center for Optoelectronics, China.

Corresponding Authors: Hai-Ming Huang
E-mail: smilehhm@163.com

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Hai-Ming Huang(黄海铭), Chuan-Kun Zhang(张传坤), Ze-Dong He(贺泽东), Jun Zhang(张俊), Jun-Tao Yang(杨俊涛), Shi-Jun Luo(罗时军) Electronic and mechanical properties of half-metallic half-Heusler compounds CoCrZ (Z=S, Se, and Te) 2018 Chin. Phys. B 27 017103

[1]	Lv S H, Li H P, Liu X J, Han D M, Wu Z J and Meng J 2010 J. Phys. Chem. C 114 16710
[2]	Zhang M, Dai X F, Hu H M, Liu G D, Cui Y T, Liu Z H, Chen J G, Wang J L and Wu G H 2003 J. Phys. -Condens. Mat. 15 7891
[3]	Luo H Z, Zhu Z Y, Liu G D, Xu S F, Wu G H, Liu H Y, Qu J P and Li Y X 2008 J. Magn. Magn. Mater. 320 421
[4]	Zhang W Y, Kharel P S, Skomski R, Valloppilly S, Li X Z and Sellmyer D J 2016 AIP Adv. 6 056218
[5]	Sakamaki M, Konishi T and Ohta Y 2009 Phys. Rev. B 80 024416
[6]	Hasegawa K, Isobe M, Yamauchi T, Ueda H, Yamaura J, Gotou H, Yagi T, Sato H and Ueda Y 2009 Phys. Rev. Lett. 103 146403.
[7]	Baral M, Banik S, Chakrabarti A, Phase D M and Ganguli T 2015 J. Alloys Compd. 645 112
[8]	Kong B, Chen X R, Yu J X and Cai C L 2011 J. Alloys Compd. 509 2611
[9]	Jamal M, Abu-Jafar M S and Resha A H 2016 J. Alloys Compd. 667 151
[10]	Hirohata A and Takanashi K 2014 J. Phys. D-Appl. Phys. 47 193001
[11]	Galanakis I, Dederichs P H and Papanikolaou N 2002 Phys. Rev. B 66 134428
[12]	Rozale H, Lakdja A, Amar A, Chahed A and Benhelal O 2013 Comput. Mater. Sci. 69 229
[13]	Gao Y C, Wang X T and Habib R 2015 Chin. Phys. B 24 067102
[14]	de Groot R A, Mueller F M, Van Engen P G and Buschow K H J 1983 Phys. Rev. Lett. 50 2024
[15]	Sattar Z A, Rashid M, Hashmi M R, Ahmad S A, Imran M and Hussain F 2016 Chin. Phys. B 25 107402
[16]	Graf T, Felser C and Parkin S S P 2011 Prog. Solid State Chem. 39 1
[17]	Saito T, Katayama T, Ishikawa T, Yamamoto M, Asakura D, Koide T, Miura Y and Shirai M 2010 Phys. Rev. B 81 144417
[18]	Luo H, Liu H, Yu X, Li Y, Zhu W, Wu G, Zhu X, Jiang C and Xu H 2009 J. Magn. Magn. Mater. 321 1321
[19]	Missoum A, Seddik T, Murtaza G, Khenata R, Bouhemadou A, Al-Douri Y, Abdiche A, Meradji H and Baltache H 2014 Can. J. Phys. 92 1105
[20]	Yao Z Y, Zhang Y S and Yao K L 2012 Appl. Phys. Lett. 101 062402
[21]	Yao Z Y, Sun L, Pan M M and Sun S S 2016 Acta Phys. Sin. 65 127501 (in Chinese)
[22]	Huang H M, Luo S J and Xiong Y C 2017 J. Magn. Magn. Mater. 438 5
[23]	Feng L, Liu E K, Zhang W X, Wang W H and Wu G H 2014 J. Magn. Magn. Mater. 351 92
[24]	Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[25]	Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169
[26]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[27]	Perdew J P and Wang Y 1986 Phys. Rev. B 33 8800
[28]	Nanda B R K and Dasgupta I 2003 J. Phys. -Condens. Mat. 15 7307
[29]	Murnaghan F D 1944 Natl. Acad. Sci. 30 244
[30]	Li Y, Yuan H K, Xia J, Zhong M M, Kuang A L, Wang G Z, Zheng X R and Chen H 2015 Eur. Phys. J. Appl. Phys. 70 31001
[31]	Fine M E, Brown L D and Marcus H L 1984 Scr. Metall. 18 951
[32]	Chen X R, Zhong M M, Feng Y, Zhou Y, Yuan H K and Chen H 2015 Phys. Status Solidi B 252 2830
[33]	Yu W Y, Wang N, Xiao X B, Tang B Y, Peng L M and Ding W J 2009 Solid State Sci. 11 1400
[34]	Pugh S F 1954 Philos. Mag. A 45 823
[35]	Degheidy A R and Elkenany E B 2017 Chin. Phys. B 26 086103
[36]	Anderson O L 1963 J. Phys. Chem. Solids 24 909
[37]	Li X F, Chen X R, Meng C M and Ji G F 2006 Solid State Commun. 139 197
[38]	Yip S, Li J, Tang M and Wang J 2001 Mater. Sci. Eng. A 317 236
[39]	Gu J B, Wang C J, Zhang W X, Sun B, Liu G Q, Liu D D and Yang X D 2016 Chin. Phys. B 25 126103

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Electronic and mechanical properties of half-metallic half-Heusler compounds CoCrZ (Z=S, Se, and Te)

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