PL EN


Preferences help
enabled [disable] Abstract
Number of results
2017 | 132 | 4 | 1242-1250
Article title

First-Principles Study of the Structural, Electronic, Magnetic and Thermal Properties of the Cr Doped Ge₆Mn₂Te₈ and Ge₆Fe₂Te₈ Systems

Content
Title variants
Languages of publication
EN
Abstracts
EN
First-principles calculations have been used to study the structural, electronic, magnetic, and thermal properties of the Cr doped Ge₆Mn₂Te₈ and Ge₆Fe₂Te₈ systems. The calculations were performed using the full-potential linearized augmented plane wave plus local orbitals (FP-LAPW + LO) method based on the spin-polarized density functional theory. Additionally, the electronic exchange-correlation potential is approximated using the spin generalized gradient approximation. The structural properties of the Ge₅Mn₂CrTe₈ and Ge₅Fe₂CrTe₈ alloys are indicated by their corresponding lattice constants, values of the bulk moduli and their pressure derivatives. An analysis of the band structures and the densities of states indicate that for both alloys, they present nearly half-metallic ferromagnetism character. The band structure calculations are used to estimate the spin-polarized splitting energies, Δp_{x}(d) and Δp_{x}(pd) produced by the 3d Mn, 3d Fe and 3d Cr doped states as well as the s(p)-d exchange constants, N₀α (conduction band) and N₀β (valence band). It is observed that the p-d hybridization reduces the magnetic moment of the Mn and Fe atoms from their atomic charge values and create small local magnetic moments on the nonmagnetic Ge and Te sites. Furthermore, the calculations of the charge density indicate that both compounds have ionic bonding character. Through the quasi-harmonic Debye model, the effects of pressure P and temperature T on the bulk modulus B, the primitive cell volume V/V₀, the Debye temperature θ_{D}, the Grüneisen parameter γ, the heat capacity C_{V}, the entropy S, as well as the thermal expansion coefficient, α of the Ge₆Mn₂Te₈, Ge₅Mn₂CrTe₈, Ge₆Fe₂Te₈ and Ge₅Fe₂CrTe₈ alloys are predicted.
Publisher

Year
Volume
132
Issue
4
Pages
1242-1250
Physical description
Dates
published
2017-10
received
2016-06-06
(unknown)
2017-05-22
Contributors
author
  • Laboratoire de Physique Quantique de la Matiére et de Modélisation Mathématique (LPQ3M), Université de Mascara, 29000 Mascara, Algeria
author
  • Laboratoire d'Étude des Matériaux et Instrumentations Optiques-Faculté des Sciences Exactes, Djillali Liabès University, 22000 Sidi Bel Abbès, Algeria
author
  • Laboratoire d'Étude des Matériaux et Instrumentations Optiques-Faculté des Sciences Exactes, Djillali Liabès University, 22000 Sidi Bel Abbès, Algeria
author
  • Laboratoire d'Étude des Matériaux et Instrumentations Optiques-Faculté des Sciences Exactes, Djillali Liabès University, 22000 Sidi Bel Abbès, Algeria
author
  • Modelling and Simulation in Materials Science Laboratory, Physics Department, University of Sidi Bel-Abbes, 22000 Sidi Bel-Abbes, Algeria
author
  • Laboratoire de Physique Quantique de la Matiére et de Modélisation Mathématique (LPQ3M), Université de Mascara, 29000 Mascara, Algeria
author
  • Department of Physics, University of North Bengal, Darjeeling-734013, India
author
  • Department of Physics, Pachhunga University College, Aizawl-796001, India
author
  • Laboratory for Developing New Materials and Their Characterization, Department of Physics, Faculty of Science, University of Setif 1, Setif 19000, Algeria
References
  • [1] W. Knoff, A. Łusakowski, A. Wołoś, T. Story, Acta. Phys. Pol. A 127, 404 (2015), doi: 10.12693/APhysPolA.127.404
  • [2] A. Podgórni, L. Kilanski, W. Dobrowolski, M. Górska, V. Domukhovski, B. Brodowska, A. Reszka, B.J. Kowalski, V.E. Slynko, E.I. Slynko, Acta. Phys. Pol. A 126, 1180 (2014), doi: 10.12693/APhysPolA.126.1180
  • [3] V.N. Antonov, A.P. Shpak, L.V. Bekenov, L.P. Germash, A.N. Yaresko, Condens. Matter Phys. 13, 23702 (2010), doi: 10.5488/CMP.13.23702
  • [4] M.D. Gustavo, S.H. Wei, X.G. Gong, A.J.R. da Silva, A. Fazzio, Solid State Commun. 138, 353 (2006), doi: 10.1016/j.ssc.2006.03.002
  • [5] W.Q. Chen, S.T. Lim, C.H. Sim, J.F. Bi, K.L. Teo, T. Liew, T.C. Chong, J. Appl. Phys. 104, 063912 (2008), doi: 10.1063/1.2980276
  • [6] Y. Fukuma, T. Murakami, H. Asada, T. Koyanagi, Physica E 10, 273 (2001), doi: 10.1016/S1386-9477(01)00098-4
  • [7] Y. Fukuma, H. Asada, J. Miyashita, N. Nishimura, T. Koyanagi, J. Appl. Phys. 93, 7667 (2003), doi: 10.1063/1.1556113
  • [8] Y. Fukuma, H. Asada, S. Miyawaki, T. Koyanagi, S. Senba, K. Goto, H. Sato, Appl. Phys. Lett. 93, 252502 (2008), doi: 10.1063/1.3052081
  • [9] Y. Fukuma, H. Asada, T. Taya, T. Irisa, T. Koyanagi, Appl. Phys. Lett. 89, 152506 (2006), doi: 10.1063/1.2360903
  • [10] Y.H. Zhao, W.H. Xie, L.F. Zhu, B.G. Liu, J. Phys. Condens. Matter 18, 10259 (2006), doi: 10.1088/0953-8984/18/45/012
  • [11] A. Ciucivara, B.R. Sahu, L. Kleinman, Phys. Rev. B 75, 241201(R) (2007), doi: 10.1103/PhysRevB.75.241201
  • [12] K.M. Wong, Results Phys. 7, 1308 (2017), doi: 10.1016/j.rinp.2017.03.035
  • [13] K.M. Wong, Jpn. J. Appl. Phys. 48, 085002 (2009), doi: 10.1143/JJAP.48.085002
  • [14] K.M. Wong, W.K. Chim, J.Q. Huang, L. Zhu, J. Appl. Phys. 103, 054505 (2008), doi: 10.1063/1.2875776
  • [15] Y. Fukuma, H. Asada, N. Moritake, T. Irisa, T. Koyanagi, Appl. Phys. Lett. 91, 092501 (2007), doi: 10.1063/1.2772669
  • [16] L. Kilanski, R. Szymczak, W. Dobrowolski, K. Szałowski, V.E. Slynko, E.I. Slynko, Phys. Rev. B 82, 094427 (2010), doi: 10.1103/PhysRevB.82.094427
  • [17] N. Baki, S. Mécabih, H. Khachai, B. Abbar, J. Magn. Magn. Mater. 345, 222 (2013), doi: 10.1016/j.jmmm.2013.06.048
  • [18] K. Sato, L. Bergqvist, J. Kudrnovský, P.H. Dederichs, O. Eriksson, I. Turek, B. Sanyal, G. Bouzerar, H. Katayama-Yoshida, V.A. Dinh, T. Fukushima, H. Kizaki, R. Zeller, Rev. Mod. Phys. 82, 1633 (2010), doi: 10.1103/RevModPhys.82.1633
  • [19] L. Bergqvist, O. Eriksson, J. Kudrnovský, V. Drchal, P. Korzhavyi, I. Turek, Phys. Rev. Lett. 93, 137202 (2004), doi: 10.1103/PhysRevLett.93.137202
  • [20] Y. Liu, S.K. Bose, J. Kudrnovský, J. Appl. Phys. 112, 053902 (2012), doi: 10.1063/1.4750031
  • [21] P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, J. Luitz, WIEN2K, An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties, Vienna University of Technology, Austria 2014
  • [22] K.M. Wong, M. Irfan, A. Mahmood, G. Murtaza, J. Electron. Mater. s11664-017-5805-1 (2017), doi: 10.1007/s11664-017-5805-1
  • [23] K.M. Wong, S.M. Alay-e-Abbas, Y. Fang, A. Shaukat, Y. Lei, J. Appl. Phys. 114, 034901 (2013), doi: 10.1063/1.4813517
  • [24] J.P. Perdew, A. Ruzsinszky, G. Csonka, O.A. Vydrov, G.E. Scuseria, L.A. Constantin, X. Zhou, K. Burke, Phys. Rev. Lett. 100, 136406 (2008), doi: 10.1103/PhysRevLett.100.136406
  • [25] F.D. Murnaghan, Proc. Natl. Acad. Sci. USA 30, 244 (1944), doi: 10.1073/pnas.30.9.244
  • [26] H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976), doi: 10.1103/PhysRevB.13.5188
  • [27] M.A. Blanco, E. Francisco, V. Luańa, Comput. Phys. Commun. 158, 57 (2004), doi: 10.1016/j.comphy.2003.12.001
  • [28] I. Galanakis, P.H. Dederichs, N. Papanikolaou, Phys. Rev. B 66, 174429 (2002), doi: 10.1103/PhysRevB.66.174429
  • [29] S. Ishida, S. Kashiwagi, S. Fujii, S. Asano, Physica B 210, 140 (1995), doi: 10.1016/0921-4526(94)00920-Q
  • [30] V.L. Moruzzi, T.F. Janak, A.R. Williams, Calculated Electronic Propertied of Metals, Pergamon, New York 1978
  • [31] J.A. Gaj, R. Planel, G. Fishman, Solid State Commun. 29, 435 (1979), doi: 10.1016/0038-1098(79)91211-0
  • [32] E. Francisco, M.A. Blanco, G. Sanjurjo, Phys. Rev. B 63, 094107 (2001), doi: 10.1103/PhysRevB.63.094107
  • [33] M.A. Blanco, A.M. Pendás, E. Francisco, J.M. Recio, R. Franco, Comput. Theor. Chem. 368, 245 (1996), doi: 10.1016/S0166-1280(96)90571-0
  • [34] M. Florez, J.M. Recio, E. Francisco, M.A. Blanco, A.M. Pendás, Phys. Rev. B 66, 144112 (2002), doi: 10.1103/PhysRevB.66.144112
  • [35] J.P. Poirier, Introduction to the Physics of the Earth's Interior, 2nd ed., Cambridge University Press, England 2000
  • [36] M.A. Blanco, PhD Thesis, Universidad de Oviedo, Spain 1997
  • [37] P. Debye, Ann. Phys. 39, 789 (1912), doi: 10.1002/andp.19123441404
  • [38] A.T. Petit, P.L. Dulong, Ann. Chim. Phys. 10, 395 (1819)
Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv132n4p06kz
JavaScript is turned off in your web browser. Turn it on to take full advantage of this site, then refresh the page.