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Theoretical investigation of Structural, electronic, mechanical and magnetic properties of the new half-metallic Cr2NbGe1-xSnx alloys: A DFT-based simulation
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In this work, using the theory of functional density (DFT), we studied
the electronic structure, elastic and the magnetic properties of
quaternary full-Heusler alloys Cr2NbGe1-xSnx. The calculations of the
structural parameters, electronic structure and partial density of state
(PDOS) are performed using the full-potential linearized augmented plane
wave method with the Generalized Gradient Approximation (GGA) as
functional of exchange and correlation. Our investigations show that
Cu2MnAl-type structures of the Cr2NbGe1-xSnx (x = 0, 0.25, 0.50, 0.75,
1.00) Heusler compounds are more stable than that of Hg2CuTi-type ones.
The elastic constants results show that these compounds are mechanically
stable. These quaternary Heusler alloys are found to be a complete
half-metal with a total magnetic moment of -3.00 µB, the origin of
magnetic moment is due to the exchange splitting of Nb-d and Cr-d
states. The quasi-harmonic Debye model, as implemented in the Gibbs
code, was used to predict the thermal properties of the Cr2NbGe1-xSnx .
These alloys seem to be a potential candidate of spintronic devices.
Title: Theoretical investigation of Structural, electronic, mechanical and magnetic properties of the new half-metallic Cr2NbGe1-xSnx alloys: A DFT-based simulation
Description:
In this work, using the theory of functional density (DFT), we studied
the electronic structure, elastic and the magnetic properties of
quaternary full-Heusler alloys Cr2NbGe1-xSnx.
The calculations of the
structural parameters, electronic structure and partial density of state
(PDOS) are performed using the full-potential linearized augmented plane
wave method with the Generalized Gradient Approximation (GGA) as
functional of exchange and correlation.
Our investigations show that
Cu2MnAl-type structures of the Cr2NbGe1-xSnx (x = 0, 0.
25, 0.
50, 0.
75,
1.
00) Heusler compounds are more stable than that of Hg2CuTi-type ones.
The elastic constants results show that these compounds are mechanically
stable.
These quaternary Heusler alloys are found to be a complete
half-metal with a total magnetic moment of -3.
00 µB, the origin of
magnetic moment is due to the exchange splitting of Nb-d and Cr-d
states.
The quasi-harmonic Debye model, as implemented in the Gibbs
code, was used to predict the thermal properties of the Cr2NbGe1-xSnx .
These alloys seem to be a potential candidate of spintronic devices.
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