<abstract xmlns="http://www.w3.org/1999/xhtml">The electronic structure and magnetism of Mn2RhZ (Z = Al, Ga, In, Si, Ge, Sn, Sb) Heusler alloys have been studied by using first-principles calculations. Three half-metallic ferromagnets, namely, Mn2RhAl, Mn2RhGe and Mn2RhSb have been considered. The calculated equilibrium lattice constant increases with increasing atomic number of Z atoms lying in same column of periodic table. The calculated total magnetic moments Mtot are 2 µB/f.u. for Mn2RhAl and Mn2RhGa, 3 µB/f.u. for Mn2RhSi, Mn2RhGe and Mn2RhSn, and 4 µB/f.u. for Mn2RhSb, which agrees with the Slater-Pauling curve quite well. In all these compounds, except for Mn2RhSb, the moments of Mn (A) and Mn (B) are antiparallel to each other. The total magnetic moments of the three considered half-metals assume integral values in a wide range of equilibrium lattice parameters.</abstract>

The electronic structure and magnetism of Mn2RhZ (Z = Al, Ga, In, Si, Ge, Sn, Sb) Heusler alloys have been studied by using first-principles calculations. Three half-metallic ferromagnets, namely, Mn2RhAl, Mn2RhGe and Mn2RhSb have been considered. The calculated equilibrium lattice constant increases with increasing atomic number of Z atoms lying in same column of periodic table. The calculated total magnetic moments Mtot are 2 µB/f.u. for Mn2RhAl and Mn2RhGa, 3 µB/f.u. for Mn2RhSi, Mn2RhGe and Mn2RhSn, and 4 µB/f.u. for Mn2RhSb, which agrees with the Slater-Pauling curve quite well. In all these compounds, except for Mn2RhSb, the moments of Mn (A) and Mn (B) are antiparallel to each other. The total magnetic moments of the three considered half-metals assume integral values in a wide range of equilibrium lattice parameters.

Site preference and electronic structure of Mn2RhZ (Z = Al, Ga, In, Si, Ge, Sn, Sb): a theoretical study

School of Mathematics and Physics, North China Electric Power University, Baoding 071003, P.R.China

School of Material Science and Engineering, Hebei University of Technology, Tianjin 300130, P.R.China

Materials Science-Poland

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Site preference and electronic structure of MnRhZ (Z = Al, Ga, In, Si, Ge, Sn, Sb): a theoretical study

The electronic structure and magnetism of Mn2RhZ (Z = Al, Ga, In, Si, Ge, Sn, Sb) Heusler alloys have been studied by using first-principles calculations....

Compound	a [Å]	Gap width [eV]	m_total [μ_B]	m_Mn(A) [μ_B]	m_Mn(B) [μ_B]	m_Rh [μ_B]	m_Z [μ_B]
Mn₂RhAl	5.80	0.20	2.00	–1.56	3.18	0.38	0.00
Mn₂RhGa	5.82	–	2.02	–1.64	3.30	0.36	0.00
Mn₂RhIn	6.10	–	1.61	–2.62	3.84	0.38	0.04
Mn₂RhSi	5.73	0.17	3.00	–0.50	3.16	0.32	0.02
Mn₂RhGe	5.79	0.16	3.00	–0.58	3.24	0.34	0.00
Mn₂RhSn	6.01	0.11	3.00	–0.80	3.46	0.32	0.00
Mn₂RhSb	6.02	0.41	4.00	0.14	3.52	0.36	0.00

Site preference and electronic structure of Mn₂RhZ (Z = Al, Ga, In, Si, Ge, Sn, Sb): a theoretical study

Article Category: Research Article

Publié en ligne: 09 mai 2016

Pages: 251 - 259

Reçu: 08 avr. 2015

Accepté: 05 févr. 2015

DOI: https://doi.org/10.1515/msp-2016-0043

Mots clés
Heusler alloy, electronic structure, h-metal, site preference

© 2016 Wroclaw University of Technology

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Fig. 1

Fig. 2

Fig. 3

Fig. 4

Fig. 5

The calculated equilibrium lattice constants, gap width, the calculated total and partial magnetic moments for the Mn2CrZ (Z = Al, Ga, In, Si, Ge, Sn and Sb) alloys.

Site preference and electronic structure of Mn2RhZ (Z = Al, Ga, In, Si, Ge, Sn, Sb): a theoretical study

Article Category: Research Article

Publié en ligne: 09 mai 2016

Pages: 251 - 259

Reçu: 08 avr. 2015

Accepté: 05 févr. 2015

DOI: https://doi.org/10.1515/msp-2016-0043

Mots clésHeusler alloy, electronic structure, h-metal, site preference

© 2016 Wroclaw University of Technology

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Fig. 1

Fig. 2

Fig. 3

Fig. 4

Fig. 5

The calculated equilibrium lattice constants, gap width, the calculated total and partial magnetic moments for the Mn2CrZ (Z = Al, Ga, In, Si, Ge, Sn and Sb) alloys.

Site preference and electronic structure of Mn₂RhZ (Z = Al, Ga, In, Si, Ge, Sn, Sb): a theoretical study

Mots clés
Heusler alloy, electronic structure, h-metal, site preference