First-principle investigation of the structural, electronic, elastic, and elastic anisotropy properties and thermal stabilities of CeMg2Si2 and Mg2Si

Han, Wen-Duo; Li, Ké; Hu, Fei; Li, Xun-Du; Dai, Jia

doi:10.1088/2053-1591/ab3687

Cited by 13 publications

(3 citation statements)

References 54 publications

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“…Cohesive energy measures the energy required to isolate atoms present in the compound. The cohesive energies for RbSnF 3 , RbSnCl 3 , and RbSnBr 3 are obtained from the following equation 67‐69 :

E_{coh} = \frac{({}, {(E_{Rb} + E_{Sn} + 3 E_{normalX})}_{atom} goodbreak- E_{{RbSnX}_{3}})}{n}

with X = F, Cl, and Br. E Rb(atom) , E Sn(atom) , and E X(atom) present the energies of Rb, Sn, and X, respectively in an isolated state.…”

Section: Resultsmentioning

confidence: 99%

“…As we move from F to Br, we found that volume and lattice parameters increase while bulk pressure decreases, and hence the pressure derivative of bulk modulus increases. The stability of the material and energy feasibility is assured by calculating the formation energy according to the relation below 67‐69

E_{form} = \frac{({}, E_{{RbSnX}_{3}} goodbreak- {(E_{Rb} + E_{Sn} + 3 E_{normalX})}_{solid})}{n},

where X can either be

{normalF}^{-}

{Cl}^{-}

, or

{Br}^{-}

ions,

E_{{RbSnX}_{3}}

is the total energy of the whole compound and E Rb(solid) , E Sn(solid) , and E X(solid) are the energies of Rb, Sn, and X atoms in bulk, respectively and n is the total number of atoms in the primitive unit cell. The calculated formation energies of RbSnF 3 , RbSnCl 3 , and RbSnBr 3 fulfill the criterion E form < 0.2 eV/atom, 70,71 which ensures the feasibility and ascertaining of the formation of these materials.…”

Section: Resultsmentioning

confidence: 99%

Section: Structural Propertiesmentioning

confidence: 99%

See 2 more Smart Citations

First‐principles study on structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric properties of RbSnX ₃ (X = F, Cl, and Br) perovskites

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Sharma

Lilhore

et al. 2022

Intl J of Energy Research

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We have performed a first-principles study on structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric (TE) properties of RbSnX 3 (X = F, Cl, and Br) perovskites. The study is performed using the full potential linearized augmented plane wave method via Wien2k code under different exchange-correlation potentials. The considered materials exhibit structural stability in the cubic phase (Pm-3m symmetry) with semiconducting nature in all exchange potentials. Further, analysis of elastic constants in this cubic phase reveals mechanical stability. RbSnF 3 is found to be stiffer than the other considered perovskites. In their thermodynamic picture, perovskites display sound thermodynamic nature for heat capacity, Debye temperature, Grüneisen constant, entropy, and thermal expansion coefficient under the temperature of 0 to 1200 K and pressure of 0 to 50 GPa. Furthermore, TE performance has been analyzed by estimating the thermopower and figure of merit (temperature range 50-1200 K). The predicted values of the figure of merit for RbSnCl 3 and RbSnBr 3 are 0.62 and 0.60 at 1200 K, respectively, suggesting materials' application in TE and mechanical devices.

show abstract

E_{coh} = \frac{({}, {(E_{Rb} + E_{Sn} + 3 E_{normalX})}_{atom} goodbreak- E_{{RbSnX}_{3}})}{n}

with X = F, Cl, and Br. E Rb(atom) , E Sn(atom) , and E X(atom) present the energies of Rb, Sn, and X, respectively in an isolated state.…”

Section: Resultsmentioning

confidence: 99%

E_{form} = \frac{({}, E_{{RbSnX}_{3}} goodbreak- {(E_{Rb} + E_{Sn} + 3 E_{normalX})}_{solid})}{n},

where X can either be

{normalF}^{-}

{Cl}^{-}

, or

{Br}^{-}

ions,

E_{{RbSnX}_{3}}

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

First‐principles study on structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric properties of RbSnX ₃ (X = F, Cl, and Br) perovskites

Kumari

Sharma

Lilhore

et al. 2022

Intl J of Energy Research

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show abstract

The Microstructure and Mechanical Stability of Sc-Doped Mg2Si/Al Composite: Experiments and First Principles Calculation

Zou

Liu²,

Liu³

et al. 2023

Inter Metalcast

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DFT calculations of opto-electronic, mechanical, thermodynamic, and transport properties of XCeO3 (X = Mg, Ca, and Ba) perovskite

Kumari

Sharma

Ullah

et al. 2023

The Journal of Chemical Thermodynamics

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First-principle investigation of the structural, electronic, elastic, and elastic anisotropy properties and thermal stabilities of CeMg₂Si₂ and Mg₂Si

Cited by 13 publications

References 54 publications

First‐principles study on structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric properties of RbSnX ₃ (X = F, Cl, and Br) perovskites

First‐principles study on structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric properties of RbSnX ₃ (X = F, Cl, and Br) perovskites

The Microstructure and Mechanical Stability of Sc-Doped Mg2Si/Al Composite: Experiments and First Principles Calculation

DFT calculations of opto-electronic, mechanical, thermodynamic, and transport properties of XCeO3 (X = Mg, Ca, and Ba) perovskite

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First-principle investigation of the structural, electronic, elastic, and elastic anisotropy properties and thermal stabilities of CeMg2Si2 and Mg2Si

Cited by 13 publications

References 54 publications

First‐principles study on structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric properties of RbSnX 3 (X = F, Cl, and Br) perovskites

First‐principles study on structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric properties of RbSnX 3 (X = F, Cl, and Br) perovskites

The Microstructure and Mechanical Stability of Sc-Doped Mg2Si/Al Composite: Experiments and First Principles Calculation

DFT calculations of opto-electronic, mechanical, thermodynamic, and transport properties of XCeO3 (X = Mg, Ca, and Ba) perovskite

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Product

Resources

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First-principle investigation of the structural, electronic, elastic, and elastic anisotropy properties and thermal stabilities of CeMg₂Si₂ and Mg₂Si

First‐principles study on structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric properties of RbSnX ₃ (X = F, Cl, and Br) perovskites

First‐principles study on structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric properties of RbSnX ₃ (X = F, Cl, and Br) perovskites