Investigation of the physical properties of the equiatomic quaternary Heusler alloy CoYCrZ (Z = Si and Ge): a DFT study
Tóm tắt
In this manuscript, we investigate the physical properties such as the magnetic and the electronic properties of the Co-based equiatomic quaternary Heusler alloy CoYCrZ (Z = Si and Ge). These investigations have been performed by employing the Quantum Espresso code in the framework of density functional theory (DFT). The generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof (PBE) is used for all these calculations. The band structures, and density of states calculations, show that all these materials CoYCrZ (Z = Si and Ge) exhibit a half-metallic (HM) behavior only for the structure type II. Moreover, this structure type II is found to be the most stable configuration for all these alloys. On the other hand, it has been found that the Slater–Pauling is well described for the compound CoYCrGe, only for the configuration type II. In particular, the equiatomic quaternary Heusler alloys CoYCrSi and CoYCrGe are found to be half-metallic for the structure type II. This is due to the fact that they have 100% spin polarization SP. Also, the existence of complete SP in the studied alloys is the reason for which these materials are useful for spintronic device applications.
Tài liệu tham khảo
I. Zutic, J. Fabian, S.D. Sarma, Rev. Mod. Phys. 76, 323 (2004)
F. Heusler, W. Starck, E. Haupt, Magnetisch-chemische Studien. Verh. Dtsch. Phys. Ges. 5, 219 (1903)
D.P. Rai, A. Shankar Sandeep, M.P. Ghimire, R. Khenata, R.K. Thapa, Study of the enhanced electronic and thermoelectric (TE) properties of ZrxHf1−x−yTayNiSn: a first principles study. RSC Adv. 5, 95353 (2015)
I. Galanakis, P. Dederichs, Half-metallic alloys (lecture notes in physics), vol. 676 (2005)
J. Enkovaara, A. Ayuela, A. Zayak, P. Entel, L. Nordström, M. Dube, J. Jalkanen, J. Impola, R. Nieminen, Mater. Sci. Eng. 378, 60 (2004)
R.A. De Groot, F.M. Mueller, P.G. Van Engen, K.H.J. Buschow, New class of ma-terials: half-metallic ferromagnets. Phys. Rev. Lett. 50, 2024–2027 (1983). https://doi.org/10.1103/PhysRevLett.50.2024
H. Luo, G. Liu, F. Meng, S. Li, W. Zhu, G. Wu, X. Zhu, C. Jiang, Electronic structure and magnetism of the Heusler alloy Mn2NiAl: a theoretical study of the shape–memory behavior. Phys. B Condens. Matter 405, 3092–3095 (2010). https://doi.org/10.1016/j.physb.2010.04.022
O. Meshcheriakova, S. Chadov, A.K. Nayak, U.K. Rößler, J. Kübler, G. André, A. Tsirlin, J. Kiss, S. Hausdorf, A. Kalache, W. Schnelle, M. Nicklas, C. Felser, Noncollinearity and spin reorientation in the novel Mn2RhSn Heusler magnet. Phys. Rev. Lett. 113, 087203 (2014)
K. Ramesh Kumar, N. Harish Kumar, G. Markandeyulu, J.A. Chelvane, V. Neu, P.D. Babu, Structural, magnetic and transport properties of half-metallic ferri-magnet Mn2Vga. J. Magn. Magn. Mater. 320, 2737–2740 (2008). https://doi.org/10.1016/j.jmmm.2008.06.003
D. Rani, K.G. Suresh, A.K. Yadav, S.N. Jha, D. Bhattacharyya, M.R. Varma, A. Alam, Phys. Rev. B 96, 184404 (2017)
J.F. Gregg, R.P. Borges, E. Jouguelet, C.L. Dennis, I. Petej, S.M. Thompson, K. Ounadjela, J. Magn. Magn. Mater. 265, 274 (2003)
J. Nehra, N. Lakshmi, K. Venugopalan, Phys. B Condens. Matter. 459, 46 (2015)
W. Zhang, T. Yu, Z. Huang, W. Zhang, J. Alloys Compd. 618, 78 (2015)
R. Paudel, J. Zhu, J. Super. Nov. Magn. 1, 1 (2017)
Y.V. Kudryavtsev, N.V. Uvarov, V.N. Iermolenko, I.N. Glavatskyy, J. Dubowik, Acta. Mater. 60, 4780 (2012)
T. Zhou, Y. Feng, X. Chen, H. Yuan, H. Chen, J. Magn. Magn. Mater. 423, 306 (2017)
W.E. Pickett, J.S. Moodera, Phys. Today 54, 39–44 (2001)
M. Tas, E. Sasioglu, C. Friedrich, J. Magn. Magn. Mater. 441, 333–338 (2017)
T.M. Bhat, D.C. Gupta, RSC Adv. 6, 80302–80309 (2016)
L. Bainsla, K.G. Suresh, Appl. Phys. Rev. 3, 031101 (2016)
I. Galanakis, P.H. Dederichs, N. Papanikolaou, Phys. Rev. B 66, 174429 (2002)
S. Shirotori, S. Hashimoto, M. Takagishi, Y. Kamiguchi, APEX 8, 023103 (2015)
E. Şaşıoğlu, L.M. Sandratskii, P. Bruno, I. Galanakis, Phys. Rev. B 72, 184415 (2005)
I. Galanakis, P. Mavropoulos, P.H. Dederichs, J. Phys. D Appl. Phys. 39, 765 (2006)
H.C. Kandpal, G.H. Fecher, C. Felser, J. Phys. D Appl. Phys. 40, 1507–1523 (2007)
R. Choudhary, P. Kharel, S.R. Valloppilly, Y. Jin, A. O'Connell, Y. Huh, S. Gilbert, A. Kashyap, D.J. Sellmyer, R. Skomski, AIP Adv. 6, 056304 (2016)
E.Y. Venkateswara, S. Gupta, M.R. Varma, P. Singh, K.G. Suresh, A. Alam, Phys. Rev. B 92, 224413 (2015)
J.T. Du, S.J. Dong, X.X. Wang, H. Rozale, H. Zhao, L.Y. Wang, L.F. Feng, Superlattice Microstruct. 105, 39–47 (2017)
G. Gökoğlu, Solid State Sci. 14, 1273–1276 (2012)
H. Xie, H. Wang, C. Fu, Y. Liu, G.J. Snyder, X. Zhao, T. Zhu, Sci. Rep. 4, 6888 (2014)
S. Yousuf, D.C. Gupta, J. Alloy. Compd. 735, 1245–1252 (2018)
L. Xiong, L. Yi, G. Gao, Search for half-metallic magnets with large half-metallic gaps in the quaternary Heusler alloys CoFeTiZ and CoFeVZ (Z = Al, Ga, Si, Ge, As, Sb). J. Magn. Magn. Mater. 360, 98–103 (2014)
S. Berri, First-principles study on half-metallic properties of the CoMnCrSb quaternary Heusler compound. J. Supercond. Novel Magn. 29(5), 1309–1315 (2016)
Y. Gao, X. Gao, The half-metallicity of LiMgPdSn-type quaternary Heusler alloys FeMnScZ (Z = Al, Ga, In): a first-principle study. AIP Adv. 5(5), 057157 (2015)
Y. Zhang et al., Magnetism, band gap and stability of half-metallic property for the quaternary Heusler alloys CoFeTiZ (Z = Si, Ge, Sn). J. Alloy Compd. 616, 449–453 (2014)
P. Klaer et al., Element-specific magnetic moments and spin-resolved density of states in CoFeMn Z (Z = Al, Ga; Si, Ge). Phys. Rev. B 84(14), 144413 (2011)
A. Bahnes et al., Half-metallic ferromagnets behavior of a new quaternary Heusler alloys CoFeCrZ (Z = P, As and Sb): Ab-initio study. J. Alloy Compd. 731, 1208–1213 (2018)
M. Benkabou et al., Electronic structure and magnetic properties of quaternary Heusler alloys CoRhMnZ (Z = Al, Ga, Ge and Si) via first-principle calculations. J. Alloy Compd. 647, 276–286 (2015)
S. Bahramian, F. Ahmadian, Half-metallicity and magnetism of quaternary Heusler compounds CoRuTiZ (Z = Si, Ge, and Sn). J. Magn. Magn. Mater. 424, 122–129 (2017)
M. Khodami, F. Ahmadian, First-principles study of magnetism and half-metallic properties for the quaternary Heusler alloys CoMnTiZ (Z = P, As, and Sb). J. Supercond. Novel Magn. 28(10), 3027–3035 (2015)
M. Elahmar et al., Structural, mechanical, electronic and magnetic properties of a new series of quaternary Heusler alloys CoFeMnZ (Z = Si, As, Sb): a first-principle study. J. Magn. Magn. Mater. 393, 165–174 (2015)
K. Benkaddour et al., First-principles study of structural, elastic, thermodynamic, electronic and magnetic properties for the quaternary Heusler alloys CoRuFeZ (Z = Si, Ge, Sn). J. Alloy Compd. 687, 211–220 (2016)
A.R. Chandra et al., Electronic structure properties of new equiatomic CoCuMnZ (Z = In, Sn, Sb) quaternary Heusler alloys: an ab-initio study. J. Alloy Compd. 748, 298–304 (2018)
D. Rani et al., Structural, electronic, magnetic, and transport properties of the equiatomic quaternary Heusler alloy CoRhMnGe: theory and experiment. Phys. Rev. B 96(18), 184404 (2017)
G. Forozani, A.A.M. Abadi, S.M. Baizaee, A. Gharaati, Structural, electronic and magnetic properties of CoZrIrSi quaternary Heusler alloy: first-principles study. J. Alloys Compd. (2019). https://doi.org/10.1016/j.jallcom.2019.152449
S. Idrissi, S. Ziti, H. Labrim, R. Khalladi, S. Mtougui, N. El Mekkaoui, I. El Housni, L. Bahmad, Magnetic properties of the Heusler compound CoFeMnSi: Monte Carlo simulations. Physi. A 527, 121406 (2019). https://doi.org/10.1016/j.physa.(2019).121406
B. Lakhan, R. Yilgin, J. Okabayashi, A. Ono, K. Suzuki, S. Mizukami, Phys. Rev. B 96, 094404 (2017)
P. Giannouzzi et al., J. Phys. Condens. Matter 21, 395502 (2009). https://www.Quantum-espresso.org
D. Vanderbilt, Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41, 7892–7895 (1990)
J. Perdew, K. Burke, M. Ernzerhof, Perdew, burke, and ernzerhof reply. Phys. Rev. Lett. 80(4), 891 (1998)
M.I. Khan, H. Arshad, M. Rizwan, S.S.A. Gillani, M. Zafar, S. Ahmed, M. Shakil, Investigation of structural, electronic, magnetic and mechanical properties of a new series of equiatomic quaternary Heusler alloys CoYCrZ (Z = Si, Ge, Ga, Al): a DFT study. J. Alloys Compd. (2019). https://doi.org/10.1016/j.jallcom.2019.152964
S. Idrissi, S. Ziti, H. Labrim, L. Bahmad, I. El Housni, R. Khalladi, S. Mtougui, N. El Mekkaoui, Half-metallic behavior and magnetic proprieties of the quaternary Heusler alloys YFeCrZ (Z = Al Sb and Sn). J Alloys Compd (2019). https://doi.org/10.1016/j.jallcom.2019.153373
Q. Gao, H.-H. Xie, L. Li, G. Lei, K. Wang, J.-B. Deng, X.-R. Hu, Ab intito study on some new spin-gapless semiconductors: the Zr-based quanternary Heusler alloys. Superlattices Microstruct. 85, 536–542 (2015)
L. Bainsla, A.I. Mallick, M.M. Raja, A.K. Nigam, BSDChS Varaprasad, Y.K. Takahashi, A. Alam, K.G. Suresh, K. Hono, Spin gapless semiconducting behavior in equiatomic quaternary CoFeMnSi Heusler alloy. Phys. Rev. B 91, 104408 (2015)
M.N. Rasool et al., Investigation of structural, electronic and magnetic properties of 1:1:1:1 stoichiometric quaternary Heusler alloys YCoCrZ (Z = Si, Ge, Ga, Al): An abinitio study. J. Magn. Magn. Mater. 395, 97–108 (2015)
K. Momma, F. Izumi, VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data. J. Appl. Crystallogr. 44, 1272–1276 (2011)
N. Karimian, F. Ahmadian, Electronic structure and half-metallicity of new quaternary Heusler alloys NiFeTiZ (Z = Si, P, Ge, and As). Solid State Commun. 223, 60–66 (2015)
K. Özdoğan, E. Şaşıoğlu, I. Galanakis, Slater–Pauling behavior in LiMgPdSn-type multifunctional quaternary Heusler materials: half-metallicity, spin-gapless and magnetic semiconductors. J. Appl. Phys. 113(19), 193903 (2013)
S. Skaftouros, K. Ozdoğan, E. Şaşıoglu, I. Galanakis, Phys. Rev. B. 87, 024420 (2013)
L. Boumia, F. Dahmane, B. Doumi, D.P. Rai, A. Shakeel, H. Khandy, H. Khachai, A.H. Meradji, Chinese. J. Phys. 59, 281 (2019)
N. Xing et al., First-principle prediction of half-metallic properties for the Heusler alloys V2YSb (Y=Cr, Mn, Fe, Co). Comput. Mater. Sci. 45(2), 489–493 (2009)
D. Rai et al., A comparative study of a Heusler alloy Co2FeGe using LSDA and LSDA+U. Phys. B 407(18), 3689–3693 (2012)
K. Seema, M. Kaur, R. Kumar, First principles study of Fe based full Heusler alloy. J. Integr. Sci. Technol. 1(1), 41–43 (2013)