Structural stability, electronic structure and magnetic properties of the new hypothetical half-metallic ferromagnetic full-Heusler alloy CoNiMnSi

M.H. Elahmar; H. Rached; D. Rached; S. Benalia; R. Khenata; Z.E. Biskri; S. Bin Omran

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Structural stability, electronic structure and magnetic properties of the new hypothetical half-metallic ferromagnetic full-Heusler alloy CoNiMnSi

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| Apr 27, 2016

Materials Science-Poland

Volume 34 (2016): Issue 1 (March 2016)

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Published Online: Apr 27, 2016

Page range: 85 - 93

Received: May 29, 2015

Accepted: Nov 18, 2015

DOI: https://doi.org/10.1515/msp-2016-0011

Keywords
ab-initio calculations, Heusler alloys, electronic structure, magnetic properties

© Wroclaw University of Technology.

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Three crystalline structures of CoNiMnSi.

Calculated total energy versus volume for CoNiMnSi.

Total and partial densities of states (TDOS, PDOS) for CoNiMnSi in its stable structure types calculated using the GGA approximation.

Total and partial densities of states (TDOS, PDOS) for CoNiMnSi in its stable structure types calculated using the GGA + U approximation.

Charge density distribution in the (1 1 0) plane of the CoNiMnSi quaternary Heusler compound calculated using the GGA approximation.

Charge density distribution in the (1 1 0) plane of the CoNiMnSi quaternary Heusler compound calculated using the GGA + U approximation.

The antiferromagnetic (AFM) configuration of CoNiMnSi.

Calculated single crystal elastic constants Cij (GPa), polycrystalline elastic modulus (GPa), shear modulus G (GPa), Young’s modulus E (GPa), Poisson’s ratio ν and shear anisotropic factor A for the CoNiMnSi compound.

Material	C₁₁	C₁₂	C₄₄	G	E	ν	A
CoNiMnSi	425.75	68.52	172.49	174.94	400.37	0.144	0.966
Co₂MnSi	311.16 [4]	164.75 [4]	153.26 [4]	–	–	–	–
	316 [27] [28]	174 [27] [28]	143 [27] [28]

Calculated equilibrium lattice parameters a0 (Å), bulk modulus B0 (GPa), its pressure derivative B′0 (GPa) and equilibrium energy E0 (Ryd) for the CoNiMnSi compound in the different structures considered in this work.

Material	Structure	a₀(Å)	B₀ (GPa)	B′	E₀ (Ryd)
CoNiMnSi	Hg₂CuTi-type	5.6256	179.51	3.50	−8726.0826
	Cu₂MnAl-type	5.6810	187.89	5.06	−8726.1164
	LiMgPbSb-type	5.6787	187.6	4.81	−8726.1177
Co₂MnSi	Cu₂MnAl-type	5.633 [4]	212.8 [4]	4.68 [4]	–
		5.634b [25]	226b [25]	–	–
		5.639c [26]	214c [26]	4.674c [26]	–

Calculated spin-polarization, exchange energy (∆E(FM−AFM), and Curie temperature (Tc).

Compounds	∆E_(FM–AFM) (mRy/Atom)	T_C (K)	Spin polarization ratio (%)
CoNiMnSi	−0.011	871.89 GGA	56 % GGA
		1107.19 GGA + U	100 % GGA+U
Co₂MnSi		928 [4]	100 %
		985 [27] [28]

Calculated longitudinal, transverse and average sound velocity (v1, vt, and vm, in ms−1) and Debye temperature (θD, K) for the CoNiMnSi compound.

(T = 0) Material	V_S	V₁	V_m	θ_D
(P = 0)	[m/s]	[m/s]	[m/s]	[K]
CoNiMnSi	4902.70	7604.25	5381.81	445.20

Total, interstitial and local magnetic moments.

Compounds		μTotal (μB/Cell)	μ^interstitial (μ_B/Cell)		μatomic (μB/Cell)
				Co1	Ni/Co₂	Mn	Si
CoNiMnSi	GGA	4.69	0.038	1.036	0.458	3.18	0.022 0.038
	GGA+U	5.99	−0.03377	1.613	0.567	3.89
Co₂MnSi		5.00 [4] [25] [29] [26]	–	–	–	–	–

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Structural stability, electronic structure and magnetic properties of the new hypothetical half-metallic ferromagnetic full-Heusler alloy CoNiMnSi

Article Category: Research Article

Published Online: Apr 27, 2016

Page range: 85 - 93

Received: May 29, 2015

Accepted: Nov 18, 2015

DOI: https://doi.org/10.1515/msp-2016-0011

Keywords
ab-initio calculations, Heusler alloys, electronic structure, magnetic properties

© Wroclaw University of Technology.

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Fig. 1.

Fig. 2.

Fig. 3.

Fig. 4.

Fig. 5.

Fig. 6.

Fig. 7.

Calculated single crystal elastic constants Cij (GPa), polycrystalline elastic modulus (GPa), shear modulus G (GPa), Young’s modulus E (GPa), Poisson’s ratio ν and shear anisotropic factor A for the CoNiMnSi compound.

Calculated equilibrium lattice parameters a0 (Å), bulk modulus B0 (GPa), its pressure derivative B′0 (GPa) and equilibrium energy E0 (Ryd) for the CoNiMnSi compound in the different structures considered in this work.

Calculated spin-polarization, exchange energy (∆E(FM−AFM), and Curie temperature (Tc).

Calculated longitudinal, transverse and average sound velocity (v1, vt, and vm, in ms−1) and Debye temperature (θD, K) for the CoNiMnSi compound.

Total, interstitial and local magnetic moments.

Structural stability, electronic structure and magnetic properties of the new hypothetical half-metallic ferromagnetic full-Heusler alloy CoNiMnSi

Article Category: Research Article

Published Online: Apr 27, 2016

Page range: 85 - 93

Received: May 29, 2015

Accepted: Nov 18, 2015

DOI: https://doi.org/10.1515/msp-2016-0011

Keywordsab-initio calculations, Heusler alloys, electronic structure, magnetic properties

© Wroclaw University of Technology.

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Fig. 1.

Fig. 2.

Fig. 3.

Fig. 4.

Fig. 5.

Fig. 6.

Fig. 7.

Calculated single crystal elastic constants Cij (GPa), polycrystalline elastic modulus (GPa), shear modulus G (GPa), Young’s modulus E (GPa), Poisson’s ratio ν and shear anisotropic factor A for the CoNiMnSi compound.

Calculated equilibrium lattice parameters a0 (Å), bulk modulus B0 (GPa), its pressure derivative B′0 (GPa) and equilibrium energy E0 (Ryd) for the CoNiMnSi compound in the different structures considered in this work.

Calculated spin-polarization, exchange energy (∆E(FM−AFM), and Curie temperature (Tc).

Calculated longitudinal, transverse and average sound velocity (v1, vt, and vm, in ms−1) and Debye temperature (θD, K) for the CoNiMnSi compound.

Total, interstitial and local magnetic moments.

Keywords
ab-initio calculations, Heusler alloys, electronic structure, magnetic properties