Co doping effects on structural, electronic and magnetic properties in Mn2VGa

Li, Qing Fang; Zhao, Hao; Zhong, Xing; Su, Jun

doi:10.1016/j.jmmm.2011.12.015

Cited by 16 publications

(9 citation statements)

References 23 publications

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“…For comparison, the present investigation included the recent results from Li et al in the discussion [21]. The band structure calculations were carried out assuming a L2 1 structure, but the half-metallic gap in majority/minority spin states is closed when some atomic anti-site disorder is present in the system.…”

Section: Introductionmentioning

confidence: 99%

Investigation of atomic anti-site disorder and ferrimagnetic order in the half-metallic Heusler alloy Mn₂V Ga

Kumar

Babu

et al. 2012

J. Phys.: Condens. Matter

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The band structure calculation for the compound Mn(2)VGa carried out using the plane wave self-consistent field package with generalized gradient approximation shows that the compound is nearly half-metallic at the equilibrium lattice parameter. However, theoretical investigations have shown that a certain percentage of atomic anti-site disorder can destroy the half-metallic nature of the sample. Hence it is important to quantify the site disorder in these systems. We have deduced the percentage of atomic anti-site disorder from the refinement of the higher angle room temperature (300 K) neutron diffraction (ND) pattern and it was observed to be roughly 8% in our sample. The field variation of resistance recorded at different temperatures shows a positive slope at low temperatures and a negative slope at higher temperatures, indicating the half-metallic character at low temperatures. The ab initio calculations predict a ferrimagnetic ground state for this system. The analysis of the magnetic structure from ND data measured at 6 K yields magnetic moment values of 1.28 μ(B) and -0.7 μ(B) for Mn and V, respectively, confirming the ferrimagnetic ordering.

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Section: Introductionmentioning

confidence: 99%

Investigation of atomic anti-site disorder and ferrimagnetic order in the half-metallic Heusler alloy Mn₂V Ga

Kumar

Babu

et al. 2012

J. Phys.: Condens. Matter

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“…Недавно теоретически было предсказано существование несколько полностью скомпенсированных ферримагнетиков в системах Mn-Co-V-Al, Mn-Co-V-Si и Mn-Co-V-Ga [6,7]. Некоторые из предсказанных полуметаллических ферримагнетиков Mn 2-x Co x VAl были синтезированы и исследованы [8,9], но их главным недостатком было низкое значение температуры Кюри, что является препятствием для применения сплавов в области спинтроники.…”

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STRUCTURAL, ELECTRONIC AND MAGNETIC PROPERTIES OF VANADIUM DOPED Mn2CoZ(Al/Ga)

Abuova¹,

Inerbaev²,

Abuova³

et al. 2021

SPM

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“…They are closed to other theoretic values calculated within generalized gradient approximation (GGA) of the exchange-correlation potential as parameterized by Perdew, Burke, and Ernzerhof (PBE). [33,36] Despite these lattice constants are underestimated when compared with experimen-tal work, the theoretical and experimental lattice constants of CoMnVGa are always slightly bigger than those of CoMnVAl. These consistencies suggest current calculations are reasonable and it is safe to carry out the following discussions.…”

Section: Calculation Resultsmentioning

confidence: 91%

Density functional theory investigation on lattice dynamics, elastic properties and origin of vanished magnetism in Heusler compounds CoMnVZ (Z = Al, Ga)*

Li¹,

Liu²,

Liu³

et al. 2021

Chinese Phys. B

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The lattice dynamics, elastic properties and the origin of vanished magnetism in equiatomic quaternary Heusler compounds CoMnVZ (Z = Al, Ga) are investigated by first principle calculations in this work. Due to the similar constituent atoms in CoMnVAl and CoMnVGa compounds, they are both stable in LiMgPdSn-type structure with comparable lattice size, phonon dispersions and electronic structures. Comparatively, we find that CoMnVAl is more structurally stable than CoMnVGa. Meanwhile, the increased covalent bonding component in CoMnVAl enhances its mechanical strength and Vickers hardness, which leads to better comprehensive mechanical properties than those of CoMnVGa. Practically and importantly, structural and chemical compatibilities at the interface make non-magnetic semiconductor CoMnVAl and magnetic topological semimetals Co2MnAl/Ga more suitable to be grown in heterostructures. Owing to atomic preferential occupation in CoMnVAl/Ga, the localized atoms Mn occupy C (0.5, 0.5, 0.5) Wyckoff site rather than B (0.25, 0.25, 0.25) and D (0.75, 0.75, 0.75) Wyckoff sites in LiMgPdSn-type structure, which results in symmetric band filling and consequently drives them to be non-magnetic. Correspondingly, by tuning localized atoms Mn to occupy B (0.25, 0.25, 0.25) or/and D (0.75, 0.75, 0.75) Wyckoff sites in off-stoichiometric Co–Mn–V–Al/Ga compounds and keeping the total valence electrons as 24, newly compensated ferrimagnetic compounds are theoretically achieved. We hope that our work will provide more choices for spintronic applications.

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Co doping effects on structural, electronic and magnetic properties in Mn2VGa

Cited by 16 publications

References 23 publications

Investigation of atomic anti-site disorder and ferrimagnetic order in the half-metallic Heusler alloy Mn₂V Ga

Investigation of atomic anti-site disorder and ferrimagnetic order in the half-metallic Heusler alloy Mn₂V Ga

STRUCTURAL, ELECTRONIC AND MAGNETIC PROPERTIES OF VANADIUM DOPED Mn2CoZ(Al/Ga)

Density functional theory investigation on lattice dynamics, elastic properties and origin of vanished magnetism in Heusler compounds CoMnVZ (Z = Al, Ga)*

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Co doping effects on structural, electronic and magnetic properties in Mn2VGa

Cited by 16 publications

References 23 publications

Investigation of atomic anti-site disorder and ferrimagnetic order in the half-metallic Heusler alloy Mn2V Ga

Investigation of atomic anti-site disorder and ferrimagnetic order in the half-metallic Heusler alloy Mn2V Ga

STRUCTURAL, ELECTRONIC AND MAGNETIC PROPERTIES OF VANADIUM DOPED Mn2CoZ(Al/Ga)

Density functional theory investigation on lattice dynamics, elastic properties and origin of vanished magnetism in Heusler compounds CoMnVZ (Z = Al, Ga)*

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Investigation of atomic anti-site disorder and ferrimagnetic order in the half-metallic Heusler alloy Mn₂V Ga

Investigation of atomic anti-site disorder and ferrimagnetic order in the half-metallic Heusler alloy Mn₂V Ga