Magnetic Properties of BaMnS2 and Ba0.93Sr0.07MnS2: Short-Range Magnetic Ordering Induced by Isovalent Substitution

Gönen, Z. Serpil; Fettinger, James C.; Eichhorn, Bryan W.

doi:10.1006/jssc.2000.8918

Cited by 3 publications

(3 citation statements)

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“…So, we obtain negative values of ΔE (see table 1), which confirms that the ground state AFM is more stable than FM [25,26]. The computed results are in good agreement with available experiments [15]. The value gap closes to Fermi level E F demonstrates the semiconductor character.…”

Section: Electronic Propertiessupporting

confidence: 87%

“…BaMnS 2 crystallizes in the orthorhombic structure figure 1(a). The lattice parameters of this compound are a=7.109 (Å), b=4.1069(Å), c=13.938 (Å) and α=β=γ=90°with space group Pnma (N°62) [15]. The unit cell contains sixteen atoms.…”

Section: Computational Detailsmentioning

confidence: 99%

“…There is a new class of the alkaline earth transition-metals materials BaMnS 2 (space group Pnma). The magnetic properties of this compound have been studied experimentally [15,16]. But the theoretical and experimental explanation for the magnetocaloric effect is unknown.…”

Section: Introductionmentioning

confidence: 99%

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A comparative study between GGA, WC-GGA, TB-mBJ and GGA + U approximations on magnetocaloric effect, electronic, optic and magnetic properties of BaMnS₂ compound: DFT calculations and Monte Carlo simulations

2021

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The magnetocaloric effect, electronic, optical and magnetic properties of BaMnS2 are studied using the Wu-Cohen-Generalized Gradients Approximation (WC-GGA), GGA, Tran and Blaha modified Becke-Johnson potential (TB-mBJ) and GGA + U(U is the Hubbard potential) approximations and Monte Carlo simulations. BaMnS2 has an antiferromagnetic behavior and a semiconductor character with a narrow band gap follows the trend WC-GGA < GGA < mBJ < GGA + U. The GGA + U transformed and increased the nature of the band gap, causing an apparent change in physical properties. The difference energy calculated between the magnetic configurations confirms that the ground state antiferromagnetic (AFM) is more stable than the paramagnetic (PM) states. The total magnetization, susceptibility, specific heat and magnetic entropy and relative cooling power of this compound are studied. The maximum value of the magnetic entropy was obtained near the paramagnetic AFM- PM transition for (WC-GGA, GGA) and GGA + U equal to 38.31 J.kg−1.K−1 and 16.72 J.kg−1.K−1 respectively.

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Section: Electronic Propertiessupporting

confidence: 87%

Section: Computational Detailsmentioning

confidence: 99%

See 1 more Smart Citation

A comparative study between GGA, WC-GGA, TB-mBJ and GGA + U approximations on magnetocaloric effect, electronic, optic and magnetic properties of BaMnS₂ compound: DFT calculations and Monte Carlo simulations

2021

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Vertex-Linked ZnO₂S₂ Tetrahedra in the Oxysulfide BaZnOS: a New Coordination Environment for Zinc in a Condensed Solid

et al. 2005

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The wide-band-gap semiconductor BaZnOS adopts a high-symmetry modification of the SrZnO2 structure type and contains layers of vertex-linked ZnO2S2 tetrahedra, which represent a novel coordination environment for zinc in the solid state. BaZnOS: orthorhombic, space group Cmcm; a = 3.9619(2) angstroms, b = 12.8541(7) angstroms, c = 6.1175(4) angstroms, Z = 4. Diffuse-reflectance spectroscopy measurements reveal a direct band gap of 3.9(3) eV, consistent with the white color and the results of band structure calculations. The band gap is larger than those observed in ZnO and ZnS, consistent with the more ionic nature of BaZnOS. Attempts to dope this compound electronically have so far not proved possible.

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Electronic structure of the antiferromagnetic semiconductorMnSb2S4

et al. 2005

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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.

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Magnetic Properties of BaMnS2 and Ba0.93Sr0.07MnS2: Short-Range Magnetic Ordering Induced by Isovalent Substitution

Cited by 3 publications

References 23 publications

A comparative study between GGA, WC-GGA, TB-mBJ and GGA + U approximations on magnetocaloric effect, electronic, optic and magnetic properties of BaMnS₂ compound: DFT calculations and Monte Carlo simulations

A comparative study between GGA, WC-GGA, TB-mBJ and GGA + U approximations on magnetocaloric effect, electronic, optic and magnetic properties of BaMnS₂ compound: DFT calculations and Monte Carlo simulations

Vertex-Linked ZnO₂S₂ Tetrahedra in the Oxysulfide BaZnOS: a New Coordination Environment for Zinc in a Condensed Solid

Electronic structure of the antiferromagnetic semiconductorMnSb2S4

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Magnetic Properties of BaMnS2 and Ba0.93Sr0.07MnS2: Short-Range Magnetic Ordering Induced by Isovalent Substitution

Cited by 3 publications

References 23 publications

A comparative study between GGA, WC-GGA, TB-mBJ and GGA + U approximations on magnetocaloric effect, electronic, optic and magnetic properties of BaMnS2 compound: DFT calculations and Monte Carlo simulations

A comparative study between GGA, WC-GGA, TB-mBJ and GGA + U approximations on magnetocaloric effect, electronic, optic and magnetic properties of BaMnS2 compound: DFT calculations and Monte Carlo simulations

Vertex-Linked ZnO2S2 Tetrahedra in the Oxysulfide BaZnOS: a New Coordination Environment for Zinc in a Condensed Solid

Electronic structure of the antiferromagnetic semiconductorMnSb2S4

Contact Info

Product

Resources

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A comparative study between GGA, WC-GGA, TB-mBJ and GGA + U approximations on magnetocaloric effect, electronic, optic and magnetic properties of BaMnS₂ compound: DFT calculations and Monte Carlo simulations

A comparative study between GGA, WC-GGA, TB-mBJ and GGA + U approximations on magnetocaloric effect, electronic, optic and magnetic properties of BaMnS₂ compound: DFT calculations and Monte Carlo simulations

Vertex-Linked ZnO₂S₂ Tetrahedra in the Oxysulfide BaZnOS: a New Coordination Environment for Zinc in a Condensed Solid