Pressure effects on the electronic, magnetic, thermoelectric, and thermodynamic properties of Mn 2 CoSi half‐metallic compound

2020 ◽  
Vol 121 (4) ◽  
Author(s):  
Vo Van On ◽  
Duy Khanh Nguyen ◽  
D. M. Hoat ◽  
R. Ponce‐Pérez ◽  
J. F. Rivas‐Silva ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Pressure Effects ◽  
Half Metallic ◽  
Metallic Compound

scholarly journals Strain Conditions for the Inverse Heusler Type Fully Compensated Spin-Gapless Semiconductor Ti2MnAl: A First-Principles Study

Materials ◽  
2018 ◽  
Vol 11 (11) ◽  
pp. 2091 ◽  
Author(s):  
Tie Yang ◽  
Liyu Hao ◽  
Rabah Khenata ◽  
Xiaotian Wang
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
Density Functional ◽  
Theoretical Study ◽  
Debye Model ◽  
Pressure Effects ◽  
First Principles Calculation ◽  
Strain Condition ◽  
Functional Theory ◽  
Future Work

In this work, we systematically studied the structural, electronic, magnetic, mechanical and thermodynamic properties of the fully compensated spin-gapless inverse Heusler Ti2MnAl compound under pressure strain condition by applying the first-principles calculation based on density functional theory and the quasi-harmonic Debye model. The obtained structural, electronic and magnetic behaviors without pressure are well consistent with previous studies. It is found that the spin-gapless characteristic is destroyed at 20 GPa and then restored with further increase in pressure. While, the fully compensated ferromagnetism shows a better resistance against the pressure up to 30 GPa and then becomes to non-magnetism at higher pressure. Tetragonal distortion has also been investigated and it is found the spin-gapless property is only destroyed when c/a is less than 1 at 95% volume. Three independent elastic constants and various moduli have been calculated and they all show increasing tendency with pressure increase. Additionally, the pressure effects on the thermodynamic properties under different temperature have been studied, including the normalized volume, thermal expansion coefficient, heat capacity at constant volume, Grüneisen constant and Debye temperature. Overall, this theoretical study presents a detailed analysis of the physical properties’ variation under strain condition from different aspects on Ti2MnAl and, thus, can provide a helpful reference for the future work and even inspire some new studies and lead to some insight on the application of this material.

Magnetic, Optoelectronic, and Thermodynamic Properties of Sr2CrXO6 (X = La and Y): Half-Metallic and Ferromagnetic Behavior

2018 ◽  
Vol 31 (12) ◽  
pp. 3965-3979 ◽  
Author(s):  
Slimane Haid ◽  
Bouabdellah Bouadjemi ◽  
Samir Bentata ◽  
Tayeb Lantri ◽  
Ali Çoruh ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Ferromagnetic Behavior ◽  
Half Metallic

First-principle study of the structural, mechanical, electronic and thermodynamic properties of intermetallic compounds: Pd3M (M=Sc, Y)

2019 ◽  
Vol 33 (27) ◽  
pp. 1950321
Author(s):  
R. Boulechfar ◽  
A. Trad Khodja ◽  
Y. Khenioui ◽  
H. Meradji ◽  
S. Drablia ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Fermi Level ◽  
Debye Model ◽  
Pressure Effects ◽  
Full Potential ◽  
Generalized Gradient ◽  
Text Structures ◽  
Formation Enthalpies ◽  
Densities Of States ◽  
Experimental Findings

The mechanical, electronic and thermodynamic properties of Pd3M (M[Formula: see text]=[Formula: see text]Sc, Y) compounds have been investigated using the Full Potential Linearized Augmented Plane Wave (FP-LAPW) formalism. The generalized gradient approximation (GGA) is used to treat the exchange–correlation terms. The calculated formation enthalpies and the cohesive energies reveal that the L12 structure is more stable than the D0[Formula: see text] one. The obtained lattice parameters and bulk modulus calculations conform well to the available experimental and theoretical results. The elastic and mechanical properties are analyzed and results show that both compounds are ductile in nature. The Debye temperature and melting temperature are also estimated and are in a good agreement with experimental findings. The total and partial densities of states are determined for L12 and D0[Formula: see text] structures. The density of states at the Fermi level, [Formula: see text]([Formula: see text]), indicates electronic stability for both compounds. The presence of the pseudo-gap near the Fermi level is suggestive of formation of directional covalent bonding. The number of bonding electrons per atom [Formula: see text] and the electronic specific heat coefficient [Formula: see text] are also determined. The quasi-harmonic Debye model has been used to explore the temperature and pressure effects on the thermodynamic properties for both compounds.

Pressure effects on mechanical and electronic properties of metallic C14 by first-principles calculation

2019 ◽  
Vol 33 (18) ◽  
pp. 1950193
Author(s):  
Yingjiao Zhou ◽  
Qun Wei ◽  
Bing Wei ◽  
Ruike Yang ◽  
Ke Cheng ◽  
...  
Keyword(s):  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Pressure Range ◽  
Phonon Dispersion ◽  
Elastic Anisotropy ◽  
Acoustic Velocity ◽  
Pressure Effects ◽  
First Principles Calculation ◽  
First Principles Calculations

The elastic constants and phonon dispersion of metallic C[Formula: see text] are calculated by first-principles calculations. The results show that the metallic C[Formula: see text] is mechanically and dynamically stable under high pressure. The variations of G/B ratio, Poisson’s ratio, elastic anisotropy, acoustic velocity and Debye temperature at the pressure range from 0 GPa to 100 GPa are analyzed. The results reveal that by adjusting the pressures the elastic anisotropy and thermodynamic properties could be improved for better applicability.

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