Abstract
First-principles density functional theory-based calculations have been carried out to predict the effects of Mn replacement by Fe and Cr on electronic as well as magnetic properties of \(\hbox {Pt}_{2}\hbox {MnGa}\) and \(\hbox {Ni}_{2}\hbox {MnGa}\). All the materials studied here are predicted to have conventional Heusler alloy structure in their ground state and they are found to be electronically stable on the basis of their respective formation energy. The replacement of Mn by Fe leads to a ferromagnetic ground state whereas in case of Mn replacement by Cr an intrasublattice antiferromagnetic configuration has been observed to have lower energy. We study the magnetic exchange interaction between the atoms for the materials with ferromagnetic and antiferromagnetic configurations to show the effects of Fe and Cr substitution at Mn site on the magnetic interactions of these systems. Detailed analysis of electronic structure in terms of density of states has been carried out to study the effect of substitution.
Similar content being viewed by others
References
P J Webster, K R A Ziebeck, S L Town and M S Peak, Philos. Mag. B 49, 295 (1984)
C Biswas, R Rawat and S R Barman, Appl. Phys. Lett. 86, 202508 (2005)
A Sozinov, A A Likhachev, N Lanska and K Ullakko, Appl. Phys. Lett. 80, 1746 (2002)
F X Hu, B Shen and J Sun, Appl. Phys. Lett. 76, 3460 (2000)
T Krenke, E Duman, M Acet, E F Wassermann, X Moya, L Manosa and A Planes, Nat. Mater. 4, 450 (2005)
R Kainuma, Y Imano, W Ito, Y Sutou, H Morito, H Okamato, S Kitakami, O Oikawa, A Fujita, T Kanomata and K Isida, Nature (London) 439, 957 (2006)
S Roy, E Blackburn, S M Valvidares, M R Fitzsimmons, S C Vogel, M Khan, I Dubenko, S Stadler, N Ali, S K Sinha and J B Kortright, Phys. Rev. B 79, 235127 (2009)
A Chakrabarti, M Siewert, T Roy, K Mondal, A Banerjee, M E Gruner and P Entel, Phys. Rev. B 88, 174116 (2013) and references therein
M Siewert, M E Gruner, A Dannenberg, A Chakrabarti, H C Herper, M Wuttig, S R Barman, S Singh, A Al-Zubi, T Hickel, J Neugebauer, M Gillessen, R Dronskowski and P Entel, Appl. Phys. Lett. 99, 191904 (2011)
T Roy, M E Gruner, P Entel and A Chakrabarti, J. Alloys Compd. 632, 822 (2015)
T Roy and A Chakrabarti, J. Magn. Magn. Mater. 401, 929 (2016)
K Oikawa, T Ota, T Ohmori, Y Tanaka, H Morito, A Fijita, R Kainuma, K Fukamichi and K Ishida, Appl. Phys. Lett. 81, 5201 (2002)
H R Zhang, C Ma, H F Tian, G H Wu and J Q Li, Phys. Rev. B 77, 214106 (2008)
G Kresse and J Furthmuller, Phys. Rev. B 54, 11169, (1996); G Kresse and D Joubert, Phys. Rev. B 59, 1758 (1999), VASP 5.2 program package is fully integrated in the MedeA platform (Materials Design, Inc.) with a graphical user interface enabling the computation of the properties
P E Blochl, Phys. Rev. B 50, 17953 (1994)
J P Perdew, K Burke and M Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
P Blaha, K Schwartz, G K H Madsen, D Kvasnicka and J Luitz, WIEN2K, An augmented plane wave plus local orbitals program for calculating crystal properties (Karlheinz Schwarz, Tech Universitaet, Wien, Austria, 2002), ISBN: 3-9501031-1-2
H Ebert, D Kodderitzsch and J Minar, Rep. Prog. Phys. 74, 096501 (2011)
A I Liechtenstein, M I Katsnelson, V P Antropov and V A Gubanov, J. Magn. Magn. Mater. 67, 65 (1987)
S R Barman, S Banik and A Chakrabarti, Phys. Rev. B 72, 184410 (2005) and references therein
T Roy, D Pandey and A Chakrabarti, Phys. Rev. B 93, 184102 (2016)
Antje Dannenberg, Ab initio and Monte Carlo investigations of structural, electronic and magnetic properties of new ferromagnetic Heusler alloys with high Curie temperatures, Ph.D. thesis (University of Duisburg-Essen, 2011)
M A Ruderman and C Kittel, Phys. Rev. 96, 99 (1954); T Kasuya, Prog. Theor. Phys. 16, 45 (1956); K Yosida, Phys. Rev. 106, 893 (1957)
M Meinert, J M Schmalhorst and G Reiss, J. Phys.: Condens. Matter 23, 036001 (2011); M Meinert, J M Schmalhorst and G Reiss, J. Phys.: Condens. Matter 23, 115005 (2011) and the references therein
H Nishihara, K Komiyama, I Oguro, T Kanomata and V Chernenko, J. Alloys Compd. 442, 191 (2007)
M Pajda, J Kudrnovsky, I Turek, V Drchal and P Bruno, Phys. Rev. B 64, 174402 (2001)
V K Sharma, M K Chattopadhyay, S K Nath, K J S Sokhey, R Kumar, P Tiwari and S B Roy, J. Phys.: Condens. Matter 22, 486007 (2010)
Acknowledgements
Authors thank P D Gupta and P A Naik for facilities and encouragement throughout the work. The scientific computing group, computer centre of RRCAT, Indore and P Thander are thanked for help in installing and support in running the codes. S R Barman and C Kamal are thanked for useful discussions. TR thanks HBNI, RRCAT for financial support.
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Roy, T., Chakrabarti, A. Magnetic interactions and electronic structure of \(\hbox {Pt}_{2}\hbox {Mn}_{1-x}\hbox {Y}_{x} \hbox {Ga (Y = Cr and Fe)}\) system: An ab-initio calculation. Pramana - J Phys 89, 6 (2017). https://doi.org/10.1007/s12043-017-1401-4
Published:
DOI: https://doi.org/10.1007/s12043-017-1401-4