Electronic structure of the antiferromagnetic semiconductorMnSb2S4

Abstract

The electronic band structures of orthorhombic ͑oP28͒ and monoclinic ͑mC28͒ MnSb 2 S 4 were investigated with ab initio calculations in the local spin density approximation to the density functional theory. An analysis of the electronic properties and of the chemical bonding is provided using the augmented spherical wave method considering nonmagnetic, ferromagnetic, ferrimagnetic, and antiferromagnetic model orderings. In agreement with experimental results both modifications of MnSb 2 S 4 are predicted to be antiferromagnetic. While the experimental band gap is missed for the monoclinic polymorph, the calculated band gap for orthorhombic MnSb 2 S 4 is close to the experimental one.

Preparation and Crystal Structure of MnBiSe2I.

“…The homologous MnSb 2 Se 4 mC28 could also be obtained by solid state preparation [5]. Spin polarized DFT calculations confirmed the semiconducting behaviour of both phases of MnSb 2 S 4 [5,6]. Neutron powder diffraction experiments on MnSb 2 S 4 mC28 and the heavier homologous compounds revealed that these compounds become antiferromagnetic below about 25 K. The magnetic spins show a complicated helical ordering pattern [5,7].…”

“…The different radii of the constituting ions have obviously a certain influence on the structural arrangement of the resulting compounds. Thus, we find two different types of octahedra MnSe 6 and MnSe 2 I 4 in MnSbSe 2 I but only one type of octahedra MnS 4 Cl 2 in MnSbS 2 Cl. The different octahedra in MnSbSe 2 I share common edges formed either by two Se atoms or by two I atoms, respectively,.…”

Crystal Structure, Charge Transport, and Magnetic Properties of MnSb2Se4

“…For instance, electrical-conductivity and magneticsusceptibility measurements revealed that MnSb 2 S 4 is a semiconducting antiferromagnet with a Néel temperature (T N ) of 26.5 K and an energy bandgap (E g ) of 0.77 eV. [15][16][17] By modifying the nature of the Sb-S bonds that connect the magnetic and semiconducting subunits in MnSb 2 S 4 through isoelectronic substitution of S by Se, we anticipate a significant alteration in electronic charge transport as well as the nature of coupling between adjacent magnetic chains. For instance, an energy bandgap smaller than that of MnSb 2 S 4 (E g = 0.77 eV) and high electrical conductivity are expected for MnSb 2 Se 4 due to an increase in the degree of covalency of the Sb-Se bond.…”

Preparation and Crystal Structure of MnBiS2Br

“…The different radii and different ionicities of the constituting ions have obviously a certain influence on the structural arrangement of the resulting compounds. Thus, we find two different types of octahedra MnSe 6 and MnSe 2 I 4 in MnPnSe 2 I (Pn ¼ Sb, Bi) but only one type of octahedra MnS 4 Cl 2 in MnSbS 2 Cl. The different octahedra in MnPnSe 2 I share common edges formed either by two Se atoms or by two I atoms, respectively.…”

“…MnSb 2 Se 4 mC28 could also be obtained by solid state preparation [5]. MnSb 2 S 4 is a semiconductor and spin polarized DFT calculations confirmed the semiconducting behaviour of both phases of MnSb 2 S 4 [5,6]. Neutron powder diffraction experiments on MnSb 2 S 4 mC28 and the heavier homologous compounds revealed that they show antiferromagnetic ordering below 25 K with a complicated helical ordering pattern [5,7].…”