Structural stability, half-metallicity and magnetism of the CoFeMnSi/GaAs(001) interface

Feng, Yu; Chen, Hong; Zhou, Ting; Yuan, Hongkuan

doi:10.1016/j.apsusc.2015.01.143

Cited by 43 publications

(11 citation statements)

References 43 publications

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“…L1 and L2 indicate the interface and subinterface, respectively. It can be seen that the interfacial Mn A atom has an obvious outward extension in MnCo B , MnCo T , MnMn T1 , and MnMn B1 structures, revealing that the interface Mn atom prefers to bond with the interface atom from the spacer layer, and such behavior is also reported in previous theoretical and experimental studies [33,34]. As for the interfacial Mn B atom, it slightly stretches outward in MnMn T2 and MnMn B2 , and keeps its ideal position in MnAl T , while it even shrinks inward in MnAl B , showing that its bonding ability is weaker than interfacial Mn A .…”

Section: Resultssupporting

confidence: 50%

Interface Characterization of Current-Perpendicular-to-Plane Spin Valves Based on Spin Gapless Semiconductor Mn2CoAl

et al. 2018

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Employing the first-principles calculations within density functional theory (DFT) combined with the nonequilibrium Green's function, we investigated the interfacial electronic, magnetic, and spin transport properties of Mn 2 CoAl/Ag/Mn 2 CoAl current-perpendicular-to-plane spin valves (CPP-SV). Due to the interface rehybridization, the magnetic moment of the interface atom gets enhanced. Further analysis on electronic structures reveals that owing to the interface states, the interface spin polarization is decreased. The largest interface spin polarization (ISP) of 78% belongs to the MnCo T -terminated interface, and the ISP of the MnMn T1 -terminated interface is also as high as 45%. The transmission curves of Mn 2 CoAl/Ag/Mn 2 CoAl reveal that the transmission coefficient at the Fermi level in the majority spin channel is much higher than that in the minority spin channel. Furthermore, the calculated magnetoresistance (MR) ratio of the MnCo T -terminated interface reaches up to 2886%, while that of the MnMn T1 -terminated interface is only 330%. Therefore, Mn 2 CoAl/Ag/Mn 2 CoAl CPP-SV with an MnCo-terminated interface structure has a better application in a spintronics device.

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Section: Resultssupporting

confidence: 50%

Interface Characterization of Current-Perpendicular-to-Plane Spin Valves Based on Spin Gapless Semiconductor Mn2CoAl

et al. 2018

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“…The chemical potentials of Na, Na, andOc annot exceed those of Na bulk [m Na(bulk) ], Nb bulk [m Nb(bulk) ], and O 2 gas [m O(gas) ]b ecause, if m a ! m a(bulk/gas) ,a ne lement, a,a sasolid or gas, will spontaneously form and hinder any further increase in m a .F or dopants, we suppose that bulk Mo, Cr,a nd N 2 gas are the Mo, Cr,a nd Nr eservoirs, respectively.I na ddition, ass hown in our recent works on intermetallics, [78,79] the minimao fm Na , m Nb ,a nd m O are limited by Equations (6) Figure 3, and the minimum defect formation energies are summarized in Ta ble 2. Monodoping with an atom Mo or Cr is prone to replace one Nb atom under O-rich conditions because defects are indispensable conditions for alternative doping, which is easy in host-poor growth conditions.…”

Section: Resultsmentioning

confidence: 94%

Hybrid Density Functional Study on Mono‐ and Codoped NaNbO₃ for Visible‐Light Photocatalysis

Wang

Chen

et al. 2016

ChemPhysChem

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Monodoping with Mo, Cr, and N atoms, and codoping with Mo-N and Cr-N atom pairs, are utilized to adjust the band structure of NaNbO3 , so that NaNbO3 can effectively make use of visible light for the photocatalytic decomposition of water into hydrogen and oxygen, as determined by using the hybrid density functional. Codoping is energetically favorable compared with the corresponding monodoping, due to strong Coulombic interactions between the dopants and other atoms, and the effective band gap and stability for codoped systems increase with decreasing dopant concentration and the distance between dopants. The molybdenum, chromium, and nitrogen monodoped systems, as well as chromium-nitrogen codoped systems, are unsuitable for the photocatalytic decomposition of water by using visible light, because defects introduced by monodoping or the presence of unoccupied states above the Fermi level, which promotes electron-hole recombination processes, suppress their photocatalytic performance. The Mo-N codoped NaNbO3 sample is a promising photocatalyst for the decomposition of water by using visible light because Mo-N codoping can reduce the band gap to a suitable value with respect to the water redox level without introducing unoccupied states.

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“…Ideal properties, such as stable half-metallicity, large spin magnetic moment, and high Curie temperature, can be observed in the ordered bulk phase. Unfortunately, temperature, impurity, and other external factors can disrupt the completely spin-polarized band structures and further degrade the half-metallicity of ideal compounds [25][26][27][28][29][30][31][32][33][34]. For example, in the traditional full Heusler compound Co 2 MnSi, a remarkable gap with 0.4 eV in minority band at 985 K may disappear, and only a spin polarization of 61% can be observed at a barrier interface consisting of a single electrode made of a Co 2 MnSi film [35][36][37][38].…”

Section: Introductionmentioning

confidence: 99%

Half-Metallicity and Magnetism of the Quaternary Heusler Compound TiZrCoIn1−xGex from the First-Principles Calculations

Chen

Wang

et al. 2019

Applied Sciences

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The effects of doping on the electronic and magnetic properties of the quaternary Heusler alloy TiZrCoIn were investigated by first-principles calculations. Results showed that the appearance of half-metallicity and negative formation energies are associated in all of the TiZrCoIn1−xGex compounds, indicating that Ge doping at Z-site increases the stability without damaging the half-metallicity of the compounds. Formation energy gradually decreased with doping concentration, and the width of the spin-down gap increased with a change in Fermi level. TiZrCoIn0.25Ge0.75 was found to be the most stable half-metal. Its Fermi level was in the middle of the broadened gap, and a peak at the Fermi level was detected in the spin majority channel of the compound. The large gaps of the compounds were primarily dominated by the intense d-d hybridization between Ti, Zr, and Co. The substitution of In by Ge increased the number of sp valence electrons in the system and thereby enhanced RKKY exchange interaction and increased splitting. Moreover, the total spin magnetic moments of the doped compounds followed the Slater–Pauling rule of Mt = Zt − 18 and increased from 2 μB to 3 μB linearly with concentration.

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Structural stability, half-metallicity and magnetism of the CoFeMnSi/GaAs(001) interface

Cited by 43 publications

References 43 publications

Interface Characterization of Current-Perpendicular-to-Plane Spin Valves Based on Spin Gapless Semiconductor Mn2CoAl

Interface Characterization of Current-Perpendicular-to-Plane Spin Valves Based on Spin Gapless Semiconductor Mn2CoAl

Hybrid Density Functional Study on Mono‐ and Codoped NaNbO₃ for Visible‐Light Photocatalysis

Half-Metallicity and Magnetism of the Quaternary Heusler Compound TiZrCoIn1−xGex from the First-Principles Calculations

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Structural stability, half-metallicity and magnetism of the CoFeMnSi/GaAs(001) interface

Cited by 43 publications

References 43 publications

Interface Characterization of Current-Perpendicular-to-Plane Spin Valves Based on Spin Gapless Semiconductor Mn2CoAl

Interface Characterization of Current-Perpendicular-to-Plane Spin Valves Based on Spin Gapless Semiconductor Mn2CoAl

Hybrid Density Functional Study on Mono‐ and Codoped NaNbO3 for Visible‐Light Photocatalysis

Half-Metallicity and Magnetism of the Quaternary Heusler Compound TiZrCoIn1−xGex from the First-Principles Calculations

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Hybrid Density Functional Study on Mono‐ and Codoped NaNbO₃ for Visible‐Light Photocatalysis