New quarternary half metallic material CoFeMnSi

Dai, Xianying; Liu, Guodong; Fecher, Gerhard H.; Felser, Claudia; Li, Yangxian; Liu, Heyan

doi:10.1063/1.3062812

Cited by 218 publications

(72 citation statements)

References 15 publications

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“…216) at their optimized value of lattice parameter, which support the theory that considered the muffin-tin potential in which the potential is maximum near the core of the atom and almost flat in the interstitial space region as shown in figure (6). This indicates that potential is sharp where the charge distribution is maximum and flat at the interstitial regions.…”

Section: Charge Distribution and Hartree Potentialsupporting

confidence: 57%

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First-principles study of structural, electronic and magnetic properties of Co-based quaternary Heusler compounds: CoFeCrAl, CoFeTiAs, CoFeCrGa and CoMnVAs

2017

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We study the structural, electronic and magnetic properties of Co-based LiMgPdSn-types of quaternary Heusler compounds (CoFeCrAl, CoFeTiAs, CoFeCrGa, and CoMnVAS) using Density Functional Theory (DFT) implemented on Tight Binding Linear Muffin-Tin Orbital within Atomic Sphere Approximation (TB-LMTO-ASA) Code. The optimized value of lattice parameter for CoFeCrAl, CoFeTiAs, CoFeCrGa and CoMnVAs are found to be 5.61A˚, 5.76 A˚, 5.61A˚ and 5.71A˚ , respectively. From the calculation of electronic band structure and spin polarized total density of states (DOS), we found that CoFeCrAl and CoFeCrGa are spin-gapless semiconductors with halfmetallic gap of 0.82eV and 0.25eV respectively. CoFeTiAs half-metal (Nearly spin-gapless semiconductor) with half-metallic gap of 0.38 eV, and CoMnVAs is found to be nearly gapless halfmetal. Magnetic moment of these compounds almost obey the Slater-Pauling rules. All these compounds expected to have high curie temperature which makes them significant for spintroincs/magnetoelectroincs applications.

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Section: Charge Distribution and Hartree Potentialsupporting

confidence: 57%

“…The valence of Y is lower than the valence of the X ' element, and the valence of the X ' is lower than the valence of X element. The sequence of the atoms along the face centered cubic (FCC) cube's diagonal is X-Y-X'-Z which is energetically the most stable [6,7].…”

Section: Introductionmentioning

confidence: 99%

First-principles study of structural, electronic and magnetic properties of Co-based quaternary Heusler compounds: CoFeCrAl, CoFeTiAs, CoFeCrGa and CoMnVAs

2017

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“…Recently, another family of Heusler compounds known as quaternary Heusler alloys with chemical formula of XX YZ (X, X , and Y are transition metals, and Z is a main-group element) have been considered. XX YZ quaternary Heusler compounds crystallize in the LiMgPdSntype crystal structure [10,11] with F43m symmetry. In these compounds, the atomic number of X is usually lower than the valence of X atoms, and the atomic number of the Y element is lower than that of both X and X .…”

Section: Introductionmentioning

confidence: 99%

The effect of pressure and alloying on half-metallicity of quaternary Heusler compounds CoMnYZ (Z = Al, Ga, and In)

Rahmoune

Chahed

Amar

et al. 2016

Materials Science-Poland

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In this work, first-principles calculations of the structural, electronic and magnetic properties of Heusler alloys CoMnYAl, CoMnYGa and CoMnYIn are presented. The full potential linearized augmented plane waves (FP-LAPW) method based on the density functional theory (DFT) has been applied. The structural results showed that CoMnYZ (Z = Al, Ga, In) compounds in the stable structure of type 1+FM were true half-metallic (HM) ferromagnets. The minority (half-metallic) band gaps were found to be 0.51 (0.158), 0.59 (0.294), and 0.54 (0.195) eV for Z = Al, Ga, and In, respectively. The characteristics of energy bands and origin of minority band gaps were also studied. In addition, the effect of volumetric and tetragonal strain on HM character was studied. We also investigated the structural, electronic and magnetic properties of the doped Heusler alloys CoMnYGa 1−x Al x , CoMnYAl 1−x In x and CoMnYGa 1−x In x (x = 0, 0.25, 0.5, 0.75, 1). The composition dependence of the lattice parameters obeys Vegard's law. All alloy compositions exhibit HM ferromagnetic behavior with a high Curie temperature (T C ).

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“…A 1:1:1:1 stoichiometric structure arises when one X is replaced by a more or less electronegative, transition metal element, forming a Y -type structure (F43m space group, #216) -or equiatomic quaternary HAs. [17][18][19][20][21][22][23][24][25] Neutron diffraction experiment on Co 2 MnSi show 14% of Mn sites are occupied by Co and 5-7% of Co sites by Mn. 3 Similar results were observed by EXAFS.…”

Section: Introductionmentioning

confidence: 99%

Half-metallic Co-based quaternary Heusler alloys for spintronics: Defect- and pressure-induced transitions and properties

et al. 2016

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Heusler compounds offer potential as spintronic devices due to their spin-polarization and halfmetallicity properties, where electron spin-majority (minority) manifold exhibits states (band gap) at the electronic chemical potential, yielding full spin-polarization in a single manifold. Yet, Heuslers often exhibit intrinsic disorder that degrades its half-metallicity and spin-polarization. Using densityfunctional theory, we analyze the electronic and magnetic properties of equiatomic Heusler (L21) CoMnCrAl and CoFeCrGe alloys for effects of hydrostatic pressure and intrinsic disorder (thermal antisites, binary swaps, and vacancies). Under pressure, CoMnCrAl undergoes a metallic transition, while half-metallicity in CoFeCrGe is retained for a limited range. Antisite disorder between Cr-Al pair in CoMnCrAl alloy is energetically the most favorable, and retain half-metallic character in Crexcess regime. However, Co-deficient samples in both alloys undergo a transition from half-metallic to metallic, with a discontinuity in the saturation magnetization. For binary swaps, configurations that compete with the ground state are identified and show no loss of half-metallicity; however, the minority-spin bandgap and magnetic moments vary depending on the atoms swapped. For single binary swaps, there is a significant energy cost in CoMnCrAl but with no loss of half metallicity. Although a few configurations in CoFeCrGe energetically compete with the ground state, however the minority-spin bandgap and magnetic moments vary depending on the atoms swapped. These informations should help in controlling these potential spintronic materials.PACS numbers: 31.15. 75.50.Cc,

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New quarternary half metallic material CoFeMnSi

Cited by 218 publications

References 15 publications

First-principles study of structural, electronic and magnetic properties of Co-based quaternary Heusler compounds: CoFeCrAl, CoFeTiAs, CoFeCrGa and CoMnVAs

First-principles study of structural, electronic and magnetic properties of Co-based quaternary Heusler compounds: CoFeCrAl, CoFeTiAs, CoFeCrGa and CoMnVAs

The effect of pressure and alloying on half-metallicity of quaternary Heusler compounds CoMnYZ (Z = Al, Ga, and In)

Half-metallic Co-based quaternary Heusler alloys for spintronics: Defect- and pressure-induced transitions and properties

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