Ab initio study of electronic, magnetic, elastic and optical properties of full Heusler Co2MnSb

Lashgari, Hamed; Abolhassani, M. R.; Boochani, Arash; Sartipi, Elmira; Taghavimendi, R.; Ghaderi, Atefeh

doi:10.1007/s12648-015-0829-y

Cited by 30 publications

(14 citation statements)

References 35 publications

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“…The Poisson's ratio (ν) is another factor used to separate the materials via ductile or brittle . (ν) also designates the nature and bonding forces preserved in the material.…”

Section: Resultsmentioning

confidence: 99%

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Exploration of electronic structure, mechanical stability, magnetism, and thermophysical properties of L2₁structured Co₂XSb (X = Sc and Ti) ferromagnets

Sofi

Gupta

2019

Int J Energy Res

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Summary The origin of half‐metallicity, structural, thermoelectric, elasto‐mechanical, and thermodynamic properties of Co2ScSb and Co2TiSb full‐Heuslers has been examined by full potential methods. Structural optimizations support the stability of both alloys in AlCu2Mn‐prototype with space symmetry of italicFm3¯m (#225) space group. The occurrence of perfect band occupation and interpretation of density of states through the modified version of the Becke Johnson (mBJ) scheme for both these Heusler systems delivers more precise and accurate results rather than GGA and GGA + U. The density of states and band occupation describes the semiconducting nature with an indirect band‐gap 1.08 eV for Co2ScSb and 1.32 eV Co2TiSb. Robustness of various elastic constants against external forces is checked to descripted stability of these alloys. The evaluation of elastic constants and its other associated mechanical constituents reveals ductile behavior along with high melting temperature. The thermoelectric coefficients are used to check the applicability of the material for waste heat recovery systems and technological purposes. Thermal parameters support the material's low anharmonicity and hence predict the stability of these alloys at the wide range of temperatures and pressure. The thermoelectric parameters pose its applications and stand to develop devices based on spintronics and thermoelectric purposes.

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“…The Poisson's ratio (ν) is another factor used to separate the materials via ductile or brittle . (ν) also designates the nature and bonding forces preserved in the material.…”

Section: Resultsmentioning

confidence: 99%

“…The Poisson's ratio (ν) is another factor used to separate the materials via ductile or brittle. 26 (ν) also designates the nature and bonding forces preserved in the material. If its value is >0.26 the material retains ductile nature otherwise the material acts as a brittle.…”

Section: Elastic Propertiesmentioning

confidence: 99%

Exploration of electronic structure, mechanical stability, magnetism, and thermophysical properties of L2₁structured Co₂XSb (X = Sc and Ti) ferromagnets

Sofi

Gupta

2019

Int J Energy Res

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“…Specifically for cubic crystals, the only non-zero stiffness coefficients are c 11 , c 12 , and c 44 and the stability requirements are shown in Eqs. (4), (5), (6), and (7) [3, 4, 7, 14, 15, 16, 18, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49]. c11>0c44>0c11−c12>0c11+2c12>0…”

Section: Main Textmentioning

confidence: 99%

“…The modeling of stiffness of a crystal structure is well established using density functional theory (DFT) and once stability is determined, an approximation of bulk modulus (Eq. (8)) [3, 7, 14, 18, 24, 25, 26, 29, 30, 31, 34, 35, 36, 37, 38, 39, 42, 44, 45, 47] and the Voigt-Reuss-Hill approximation of shear modulus (Eqs. (9), (10), and (11)) [3, 4, 7, 14, 18, 21, 22, 23, 24, 25, 26, 27, 28, 30, 31, 32, 35, 37, 39, 41, 42, 44, 47, 48, 49] can be applied.…”

Section: Main Textmentioning

confidence: 99%

“…(8)) [3, 7, 14, 18, 24, 25, 26, 29, 30, 31, 34, 35, 36, 37, 38, 39, 42, 44, 45, 47] and the Voigt-Reuss-Hill approximation of shear modulus (Eqs. (9), (10), and (11)) [3, 4, 7, 14, 18, 21, 22, 23, 24, 25, 26, 27, 28, 30, 31, 32, 35, 37, 39, 41, 42, 44, 47, 48, 49] can be applied. It is worth noting that DFT calculations are typically performed at zero Pascals and zero Kelvin.B=13true(c11+2c12true)GV=15true(c11−c12+3c44true)GR=5…”

Section: Main Textmentioning

confidence: 99%

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Mechanical properties of Heusler alloys

Everhart

Newkirk

2019

Heliyon

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Heusler alloys have been a significant topic of research due to their unique electronic structure, which exhibits half-metallicity, and a wide variety of properties such as magneto-calorics, thermoelectrics, and magnetic shape memory effects. As the maturity of these materials grows and commercial applications become more near-term, the mechanical properties of these materials become an important factor to both their processing as well as their final use. Very few studies have experimentally investigated mechanical properties, but those that exist are reviewed within the context of their magnetic performance and application space with specific focus on elastic properties, hardness and strength, and fracture toughness and ductility. A significant portion of research in Heusler alloys are theoretical in nature and many attempt to provide a basic view of elastic properties and distinguish between expectations of ductile or brittle behavior. While the ease of generating data through atomistic methods provides an opportunity for wide reaching comparison of various conceptual alloys, the lack of experimental validation may be leading to incorrect conclusions regarding their mechanical behavior. The observed disconnect between the few available experimental results and the numerous modeling results highlights the need for more experimental work in this area.

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Small‐band gap halide double perovskite for optoelectronic properties

Nabi

Gupta

2020

Int J Energy Res

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The long-term instability and the existence of toxic lead have hindered the commercialization of photovoltaic devices. Perovskites offer a multitude of crystallographic configurations and substituents that portend the promise of enhanced device performance, while resolving concerns of stability and toxicity. During past few years, lead free perovskites have emerged the most promising photovoltaic materials. Herein, we reported new lead-free organic perovskites by first principle calculation with possible application in optoelectronic and spintronic devices. The new halide double perovskites Cs 2 GeVX 6 (X = Cl, Br, I) has a smallest band gap ranging from 2 to 3 eV suitable for optoelectronic application in visible as well as UV region. Band profile reveals semiconducting nature of these materials with high values of magnetic moment. Stability of these alloys is determined by calculating the elastic constants. These materials owe brilliant intrinsic properties because of large number of nearest neighboring magnetic ions and strong coupling between various d, s, p orbitals. Our finding will pave a way for future experimentalists for designing and tuning of new-type Pb-free halide perovskite for optoelectronic application.

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Ab initio study of electronic, magnetic, elastic and optical properties of full Heusler Co2MnSb

Cited by 30 publications

References 35 publications

Exploration of electronic structure, mechanical stability, magnetism, and thermophysical properties of L2₁structured Co₂XSb (X = Sc and Ti) ferromagnets

Exploration of electronic structure, mechanical stability, magnetism, and thermophysical properties of L2₁structured Co₂XSb (X = Sc and Ti) ferromagnets

Mechanical properties of Heusler alloys

Small‐band gap halide double perovskite for optoelectronic properties

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Ab initio study of electronic, magnetic, elastic and optical properties of full Heusler Co2MnSb

Cited by 30 publications

References 35 publications

Exploration of electronic structure, mechanical stability, magnetism, and thermophysical properties of L21structured Co2XSb (X = Sc and Ti) ferromagnets

Exploration of electronic structure, mechanical stability, magnetism, and thermophysical properties of L21structured Co2XSb (X = Sc and Ti) ferromagnets

Mechanical properties of Heusler alloys

Small‐band gap halide double perovskite for optoelectronic properties

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Product

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Exploration of electronic structure, mechanical stability, magnetism, and thermophysical properties of L2₁structured Co₂XSb (X = Sc and Ti) ferromagnets

Exploration of electronic structure, mechanical stability, magnetism, and thermophysical properties of L2₁structured Co₂XSb (X = Sc and Ti) ferromagnets