MnGa2Sb2, a new ferromagnetic compound synthesized under high pressure

Sakakibara, Wataru; Hayashi, Yamato; Takizawa, Hirotsugu

doi:10.2109/jcersj2.117.72

Cited by 10 publications

(24 citation statements)

References 10 publications

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“…These calculations were performed using the Vienna ab initio simulation package (VASP) 36 using projector augmented wave (PAW) psuedopotentials 37,38 within the Perdew-Burke-Ernzerhor (PBE) generalized gradient approximation (GGA). 39 Spin-orbit coupling was not included.…”

Section: Density Functional Theory Calculationsmentioning

confidence: 99%

A Simple Computational Proxy for Screening Magnetocaloric Compounds

et al. 2017

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Alternating cycles of isothermal magnetization and adiabatic demagnetization applied to a magnetocaloric material can drive refrigeration in very much the same manner as cycles of gas compression and expansion. The material property of interest in finding candidate magnetocaloric materials is their gravimetric entropy change upon application of a magnetic field under isothermal conditions. There is, however, no general method of screening materials for such an entropy change without actually carrying out the relevant, time-and effort-intensive magnetic measurements. Here we propose a simple computational proxy based on carrying out non-magnetic and magnetic density functional theory calculations on magnetic materials. This proxy, which we refer to as the magnetic deformation Σ M , is a measure of how much the unit cell deforms when comparing the relaxed structures with and without the inclusion of spin polarization. Σ M appears to correlate very well with experimentally measured magnetic entropy change values. The proxy has been tested against 33 known ferromagnetic materials, including nine materials newly measured for this study. It has then been used to screen 134 ferromagnetic materials for which the magnetic entropyhas not yet been reported, identifying 30 compounds as being promising for further study. As a demonstration of the effectiveness of our approach, we have prepared one of these compounds and measured its isothermal entropy change. MnCoP, with T C = 575 K, shows a maximum ∆S M = −6.0 J kg −1 K −1 for an applied field of H = 5 T.2

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Section: Density Functional Theory Calculationsmentioning

confidence: 99%

A Simple Computational Proxy for Screening Magnetocaloric Compounds

et al. 2017

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“…Pressure-induced structural phase transitions in transition metal dipnictides and dichalcogenides. 17) Mn 3 Ge (T C = 400 K), 7) Mn 3 Sb (T C µ 200 K), 15) MnGe 4 (T C = 340 K), 9) and MnGa 2 Sb 2 (T C = 310 K), 16) have been successfully synthesized and their structure and magnetic properties have been characterized. Among these compounds, MnGe 4 and its analogues, MnGa 2 Sb 2 and CrGa 2 Sb 2 , make a unique class of materials composed of one-dimensional linear chain of magnetic atoms.…”

Section: New Ferromagnetic Compoundsmentioning

confidence: 99%

“…At ambient pressure, B 2 S 3 , (BS 2 ) n , and B 8 S 16 , are known to form in the binary boron-sulfur system.…”

Section: Macro-tetrahedral Compoundsmentioning

confidence: 99%

Survey of new materials by solid state synthesis under external fields: high-pressure synthesis and microwave processing of inorganic materials

Takizawa

2018

J. Ceram. Soc. Japan

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The most common preparative method for inorganic solids is solid state reaction of constituent materials. Since the solid state reaction is usually performed at high temperature for a long heating duration, almost all the products are thermodynamically stable. During the long history of solid state chemistry and materials science, an enormous number of binary and ternary equilibrium phase diagrams were constructed and it seems like there is no hope to find out new materials those exhibit fascinating functionality. By applying external fields to solid state reaction systems, however, it has become possible to synthesize new compounds those do not exist in the equilibrium phase diagrams. In this article, synthesis of inorganic materials under high-pressure and microwave electromagnetic fields is reviewed. The scope of this review covers, but is not limited to, effects of external fields (high-pressure and microwave electromagnetic wave) on the formation of new compounds and structures those can not be prepared by conventional synthetic routes.

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“…We use the experimental lattice parameters and atomic coordinates from Ref. [3] (MnGa 2 Sb 2 ) and Ref [5] (CrGa 2 Sb 2 ) for the first-principles calculations, as listed in Table 1.…”

Section: Computational Detailsmentioning

confidence: 99%

“…However, the application of the high-pressure synthesis technique can enhance the solid solubility of magnetic TM atoms in the semiconductor materials. Recently a new intermetallic compound MnGa 2 Sb 2 was synthesized by direct reaction from Mn and zinc-blende GaSb under high pressure and high temperature condition [3], which crystallizes into an orthorhombic structure with space group Iba2 (No. 45), and has eMneMneMne linear chains parallel to the c-axis direction.…”

Section: Introductionmentioning

confidence: 99%

First-principles study of electronic structure and magnetic properties of orthorhombic CrGa2Sb2 and MnGa2Sb2

Liu

2015

Intermetallics

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MnGa2Sb2, a new ferromagnetic compound synthesized under high pressure

Cited by 10 publications

References 10 publications

A Simple Computational Proxy for Screening Magnetocaloric Compounds

A Simple Computational Proxy for Screening Magnetocaloric Compounds

Survey of new materials by solid state synthesis under external fields: high-pressure synthesis and microwave processing of inorganic materials

First-principles study of electronic structure and magnetic properties of orthorhombic CrGa2Sb2 and MnGa2Sb2

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