Study of Structural and Electronic Properties of Ternary PdMnGe Half-Heusler Alloy
This study deals with the structural and electronic properties of ternary PdMnGe Half-Heusler alloy using the full potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT) as implemented in the WIEN2k package, within the framework of generalized gradient approximation (GGA). Structural parameters, total and partial densities of states were also analyzed. The obtained result shows that the studied material is metallic in GGA treatment. The elastic constants (Cij) show that our compound is ductile, stiff and anisotropic.
[1] F. Heusler: Verh. Deutsche Physikalische Gesellschaft, vol.5, 1903, pp. 219.
[2] V.A. Chernenkoa, J.M. Barandiarán, V.A. L’vov, J. Gutiérrez, P. Lázpita, I. Orue, Journal of Alloys and Compounds, vol.577, 2013, pp.305–308.
[3] Arjun K. Pathak, Igor Dubenko, Shane Stadler, Naushad Ali, Journal of Alloys and Compounds, vol. 509, 2011, pp.1106–1110.
[4] Elisabeth Rausch, Marcus Vinicius Castegnaro, Fabiano Bernardi, Maria C. Martins Alves, Jonder Morais, Benjamin Balke, Acta Materialia, vol.115, 2016, pp.308-313.
[5] Battal Gazi Yalcin, Journal of Magnetism and Magnetic Materials, vol.408, 2016, pp.137– 146.
[6] Hao Zhang, Yumei Wang, Lihong Huang, Shuo Chen, Heshab Dahal, Dezhi Wang, Zhifeng Ren Journal of Alloys and Compounds, vol. 654, 2016, pp. 321-326.
[7] H. Nishihara, N. Okui, A. Okubo, T. Kanomata, R.Y. Umetsu, R. Kainuma, T. Sakon, Journal of Alloys and Compounds, vol.551, 2013, pp.208– 211.
[8] Saadi Berri, Journal of Magnetism and Magnetic Materials, vol.401, 2016, pp. 667–672.
[9] T. Klimczuk, C.H. Wang, K. Gofryk, F. Ronning, J. Winterlik, G.H. Fecher, J.- C. Griveau, E. Colineau, C. Felser, J.D. Thompson, D.J. Safarik, R.J. Cava, Phys. Rev. B,vol.85, 2012,pp. 174505.
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[11] B.R.K. Nanda, I. Dasgupta, Electronic structure and magnetism in half-Heusler compounds, Journal of Physics: Condensed Matter,vol.15, 2003, pp.7307–7323.
[12] H. Luo, Z. Zhu, G. Liu, S. Xu, G. Wu, H. Liu, J. Qu, Y. Li, Ab-initio investigation of electronic properties and magnetism of half-Heusler alloys XCrAl (X=Fe, Co, Ni) and NiCrZ (Z=Al, Ga,In),Physica B:Condensed Matter, vol. 403, 2008,pp.200–206.
[13] Galanakis, K. Özdoğan, E. Şaşıoğlu, Ab initio electronic and magnetic properties of half-metallic NiCrSi and NiMnSi Heusler alloys: the role of defects and interfaces, Journal of Applied Physics, vol.104, 2008, pp.08391 6-15.
[14] Van A. Dinh, K. Sato, H.K. Yoshida, Structural and magnetic properties of room temperature ferromagnets NiCrZ (Z=Si, P, Ge,As, Se, Sn, Sb, and Te), Journal of Computational and Theoretical Nanoscience, vol.6, 2009, pp.2589–2596.
[15] M. Zhang, Z. Liu, H. Hu, G. Liu, Y. Cui, G. Wu, E. Brück, F.R. de Boer, Y. Li, Half- metallic ferromagnetism in hypothetical semi-Heusler alloys NiVM (M=P, As, Sb, S, Se and Te), Journal of Applied Physics, vol. 95, 2004, pp.7219–7221.
[16] Terasaki, I., Sasago, Y., Uchinokura, K.: Phys. Rev. B,vol. 56, 1997, pp. 12685.
[17] Maignan, A., Wang, L.B., Hebert, S., Pelloquin, D., Raveau, B.: Chem. Mater. Vol.14, 2002, pp.1231.
[18] He, T., Huang, Q., Ramirez, A.P., Wang, Y., Regan, K.A., Rogado, N., Hayward, M.A., Haas, M.K., Slusky, J.S., Inumara, K., Zandbergen, H.W., Ong, N.P., Cava, R.J.: Nature,vol. 411, 2001, pp.54.
[19] Bilal, M., Ahmad, I., Rahnamaye-Aliabad, H.A., Jalali-Asadabadi, S.: Comput. Mater. Sci., vol.85, 2014, pp.310.
[20] Engel, E., Vosko, S.H.: Phys. Rev. B, vol. 47, 1993, pp.13164.
[21] Andersen, O.K.: Phys. Rev. B,vol. 12, 1975,pp.3060.
[22] Kohn, W., Sham, L.: Phys. Rev. B,vol. 140, 1965,A1133.
[23] Hohenberg, P., Kohn, W.: Phys. Rev. Vol.136, 1964, B864.
[24] Murnaghan F D () The Compressibility of Media under Extreme 24. Pressure. ProcNatlAcadSci USA 30, 1944, pp. 244-247.
[25] W. Voigt, Lehrburch der Kristallphysik, Teubner, Leipzig, 1928.
[26] A. Reuss and Z. Angew, Math. Mech.Vol.9, 1929, pp.49.
[27] D.C. Wallace, Thermodynamics of Crystals, Courier Corporation, New York, 1972
[28] R. Hill, Proc. Phys. Soc. London,vol. 65, 1952,pp.350.
[29] S. F. Pugh, Philos. Mag. Vol.45, 1954, pp.43.
[30] I. N. Frantsevich, F. F. Voronov and S. A. Bokuta, Inelastic constants and elastic moduli of metals and insulatorshandbook, I. N. Frantsevich (Ed.) (Naukova Dumka, Kiev 60, 1990.
[1] F. Heusler: Verh. Deutsche Physikalische Gesellschaft, vol.5, 1903, pp. 219.
[2] V.A. Chernenkoa, J.M. Barandiarán, V.A. L’vov, J. Gutiérrez, P. Lázpita, I. Orue, Journal of Alloys and Compounds, vol.577, 2013, pp.305–308.
[3] Arjun K. Pathak, Igor Dubenko, Shane Stadler, Naushad Ali, Journal of Alloys and Compounds, vol. 509, 2011, pp.1106–1110.
[4] Elisabeth Rausch, Marcus Vinicius Castegnaro, Fabiano Bernardi, Maria C. Martins Alves, Jonder Morais, Benjamin Balke, Acta Materialia, vol.115, 2016, pp.308-313.
[5] Battal Gazi Yalcin, Journal of Magnetism and Magnetic Materials, vol.408, 2016, pp.137– 146.
[6] Hao Zhang, Yumei Wang, Lihong Huang, Shuo Chen, Heshab Dahal, Dezhi Wang, Zhifeng Ren Journal of Alloys and Compounds, vol. 654, 2016, pp. 321-326.
[7] H. Nishihara, N. Okui, A. Okubo, T. Kanomata, R.Y. Umetsu, R. Kainuma, T. Sakon, Journal of Alloys and Compounds, vol.551, 2013, pp.208– 211.
[8] Saadi Berri, Journal of Magnetism and Magnetic Materials, vol.401, 2016, pp. 667–672.
[9] T. Klimczuk, C.H. Wang, K. Gofryk, F. Ronning, J. Winterlik, G.H. Fecher, J.- C. Griveau, E. Colineau, C. Felser, J.D. Thompson, D.J. Safarik, R.J. Cava, Phys. Rev. B,vol.85, 2012,pp. 174505.
[10] B. Wiendlocha, M.J. Winiarski, M. Muras, C. Zvoriste-Walters, J.-C. Griveau, S. Heathman, M. Gazda, T. Klimczuk, Phys. Rev. B,vol. 91, 2015,pp. 024509.
[11] B.R.K. Nanda, I. Dasgupta, Electronic structure and magnetism in half-Heusler compounds, Journal of Physics: Condensed Matter,vol.15, 2003, pp.7307–7323.
[12] H. Luo, Z. Zhu, G. Liu, S. Xu, G. Wu, H. Liu, J. Qu, Y. Li, Ab-initio investigation of electronic properties and magnetism of half-Heusler alloys XCrAl (X=Fe, Co, Ni) and NiCrZ (Z=Al, Ga,In),Physica B:Condensed Matter, vol. 403, 2008,pp.200–206.
[13] Galanakis, K. Özdoğan, E. Şaşıoğlu, Ab initio electronic and magnetic properties of half-metallic NiCrSi and NiMnSi Heusler alloys: the role of defects and interfaces, Journal of Applied Physics, vol.104, 2008, pp.08391 6-15.
[14] Van A. Dinh, K. Sato, H.K. Yoshida, Structural and magnetic properties of room temperature ferromagnets NiCrZ (Z=Si, P, Ge,As, Se, Sn, Sb, and Te), Journal of Computational and Theoretical Nanoscience, vol.6, 2009, pp.2589–2596.
[15] M. Zhang, Z. Liu, H. Hu, G. Liu, Y. Cui, G. Wu, E. Brück, F.R. de Boer, Y. Li, Half- metallic ferromagnetism in hypothetical semi-Heusler alloys NiVM (M=P, As, Sb, S, Se and Te), Journal of Applied Physics, vol. 95, 2004, pp.7219–7221.
[16] Terasaki, I., Sasago, Y., Uchinokura, K.: Phys. Rev. B,vol. 56, 1997, pp. 12685.
[17] Maignan, A., Wang, L.B., Hebert, S., Pelloquin, D., Raveau, B.: Chem. Mater. Vol.14, 2002, pp.1231.
[18] He, T., Huang, Q., Ramirez, A.P., Wang, Y., Regan, K.A., Rogado, N., Hayward, M.A., Haas, M.K., Slusky, J.S., Inumara, K., Zandbergen, H.W., Ong, N.P., Cava, R.J.: Nature,vol. 411, 2001, pp.54.
[19] Bilal, M., Ahmad, I., Rahnamaye-Aliabad, H.A., Jalali-Asadabadi, S.: Comput. Mater. Sci., vol.85, 2014, pp.310.
[20] Engel, E., Vosko, S.H.: Phys. Rev. B, vol. 47, 1993, pp.13164.
[21] Andersen, O.K.: Phys. Rev. B,vol. 12, 1975,pp.3060.
[22] Kohn, W., Sham, L.: Phys. Rev. B,vol. 140, 1965,A1133.
[23] Hohenberg, P., Kohn, W.: Phys. Rev. Vol.136, 1964, B864.
[24] Murnaghan F D () The Compressibility of Media under Extreme 24. Pressure. ProcNatlAcadSci USA 30, 1944, pp. 244-247.
[25] W. Voigt, Lehrburch der Kristallphysik, Teubner, Leipzig, 1928.
[26] A. Reuss and Z. Angew, Math. Mech.Vol.9, 1929, pp.49.
[27] D.C. Wallace, Thermodynamics of Crystals, Courier Corporation, New York, 1972
[28] R. Hill, Proc. Phys. Soc. London,vol. 65, 1952,pp.350.
[29] S. F. Pugh, Philos. Mag. Vol.45, 1954, pp.43.
[30] I. N. Frantsevich, F. F. Voronov and S. A. Bokuta, Inelastic constants and elastic moduli of metals and insulatorshandbook, I. N. Frantsevich (Ed.) (Naukova Dumka, Kiev 60, 1990.
@article{"International Journal of Chemical, Materials and Biomolecular Sciences:79014", author = "F. Bendahma and M. Mana and B. Bestani and S. Bentata", title = "Study of Structural and Electronic Properties of Ternary PdMnGe Half-Heusler Alloy ", abstract = "This study deals with the structural and electronic properties of ternary PdMnGe Half-Heusler alloy using the full potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT) as implemented in the WIEN2k package, within the framework of generalized gradient approximation (GGA). Structural parameters, total and partial densities of states were also analyzed. The obtained result shows that the studied material is metallic in GGA treatment. The elastic constants (Cij) show that our compound is ductile, stiff and anisotropic.
", keywords = "Full potential linearized augmented plane wave, generalized gradient approximation treatment, Half-Heusler, structural and electronic properties.", volume = "13", number = "7", pages = "386-4", }
