Multiferroicity of magnesium hexaboride
Konferencijski prilog (Objavljena verzija)
,
Gustav-Stresemann-Institut, Bonn, Germany
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
Hexaborides, MB6 (M=Ca, Sr, Ba), have attracted considerable attention after the observation
of a weak ferromagnetism not involving partially filled d or f orbitals. High melting point,
chemical stability and high hardness are among other properties which raised the interest in
these compounds. Although the above mentioned systems were thoroughly investigated theoretically and experimentally, the properties of the lighter member of the family, namely MgB6,
are largely unknown so far. Our spin-polarized calculations, based on DFT at GGA level, predict multiferroicity in MgB6, which is unique in this class of materials. In fact, MgB6 displays a weak magnetic moment associated to boron vacancies, similar to the ferromagnetism in the related CaB6 and SrB6. In addition, a small Mg cations shift off the center of the simple cubic elementary unit cell breaks the central symmetry and yields the relatively large net electric dipole moment of 7.7 Debye per unit cell. Long range Coulombic int...eraction lowers the energy of the system further by arranging the dipoles in antiferroelectric order.
Ključne reči:
Density functional theory / Magnetism / Electronic properties / Magnetic properties / Multiferroicity / Magnesium hexaborideIzvor:
Computational Magnetism and Spintronics 2010 Workshop, 2010, 22-Izdavač:
- Bonn, Gustav-Stresemann-Institut, Germany
Institucija/grupa
Institut za multidisciplinarna istraživanjaTY - CONF AU - Popov, Igor AU - Baadji, Nadjib AU - Sanvito, Stefano PY - 2010 UR - http://rimsi.imsi.bg.ac.rs/handle/123456789/2663 AB - Hexaborides, MB6 (M=Ca, Sr, Ba), have attracted considerable attention after the observation of a weak ferromagnetism not involving partially filled d or f orbitals. High melting point, chemical stability and high hardness are among other properties which raised the interest in these compounds. Although the above mentioned systems were thoroughly investigated theoretically and experimentally, the properties of the lighter member of the family, namely MgB6, are largely unknown so far. Our spin-polarized calculations, based on DFT at GGA level, predict multiferroicity in MgB6, which is unique in this class of materials. In fact, MgB6 displays a weak magnetic moment associated to boron vacancies, similar to the ferromagnetism in the related CaB6 and SrB6. In addition, a small Mg cations shift off the center of the simple cubic elementary unit cell breaks the central symmetry and yields the relatively large net electric dipole moment of 7.7 Debye per unit cell. Long range Coulombic interaction lowers the energy of the system further by arranging the dipoles in antiferroelectric order. PB - Bonn, Gustav-Stresemann-Institut, Germany C3 - Computational Magnetism and Spintronics 2010 Workshop T1 - Multiferroicity of magnesium hexaboride SP - 22 UR - https://hdl.handle.net/21.15107/rcub_rimsi_2663 ER -
@conference{ author = "Popov, Igor and Baadji, Nadjib and Sanvito, Stefano", year = "2010", abstract = "Hexaborides, MB6 (M=Ca, Sr, Ba), have attracted considerable attention after the observation of a weak ferromagnetism not involving partially filled d or f orbitals. High melting point, chemical stability and high hardness are among other properties which raised the interest in these compounds. Although the above mentioned systems were thoroughly investigated theoretically and experimentally, the properties of the lighter member of the family, namely MgB6, are largely unknown so far. Our spin-polarized calculations, based on DFT at GGA level, predict multiferroicity in MgB6, which is unique in this class of materials. In fact, MgB6 displays a weak magnetic moment associated to boron vacancies, similar to the ferromagnetism in the related CaB6 and SrB6. In addition, a small Mg cations shift off the center of the simple cubic elementary unit cell breaks the central symmetry and yields the relatively large net electric dipole moment of 7.7 Debye per unit cell. Long range Coulombic interaction lowers the energy of the system further by arranging the dipoles in antiferroelectric order.", publisher = "Bonn, Gustav-Stresemann-Institut, Germany", journal = "Computational Magnetism and Spintronics 2010 Workshop", title = "Multiferroicity of magnesium hexaboride", pages = "22", url = "https://hdl.handle.net/21.15107/rcub_rimsi_2663" }
Popov, I., Baadji, N.,& Sanvito, S.. (2010). Multiferroicity of magnesium hexaboride. in Computational Magnetism and Spintronics 2010 Workshop Bonn, Gustav-Stresemann-Institut, Germany., 22. https://hdl.handle.net/21.15107/rcub_rimsi_2663
Popov I, Baadji N, Sanvito S. Multiferroicity of magnesium hexaboride. in Computational Magnetism and Spintronics 2010 Workshop. 2010;:22. https://hdl.handle.net/21.15107/rcub_rimsi_2663 .
Popov, Igor, Baadji, Nadjib, Sanvito, Stefano, "Multiferroicity of magnesium hexaboride" in Computational Magnetism and Spintronics 2010 Workshop (2010):22, https://hdl.handle.net/21.15107/rcub_rimsi_2663 .