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

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

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

Materials Science-Poland

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

By:

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

Open Access

|Apr 2016

Figures & Tables

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]	–
		5.634 b [25]	226 b [25]	–	–
		5.639 c [26]	214 c [26]	4.674 c [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]	–	–	–	–	–

DOI: https://doi.org/10.1515/msp-2016-0011 | Journal eISSN: 2083-134X | Journal ISSN: 2083-1331

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Language: English

Page range: 85 - 93

Submitted on: May 29, 2015

Accepted on: Nov 18, 2015

Published on: Apr 27, 2016

Published by: Sciendo

In partnership with: Paradigm Publishing Services

Publication frequency: 4 times per year

Keywords:

ab-initio calculations,

Heusler alloys,

electronic structure,

magnetic properties

Related subjects:

Materials sciences,

Materials sciences, other,

Nanomaterials,

Functional and smart materials,

Materials characterization and properties

© 2016 M.H. Elahmar, H. Rached, D. Rached, S. Benalia, R. Khenata, Z.E. Biskri, S. Bin Omran, published by Sciendo
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

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

Figures & Tables

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_

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