Half-metallic ferromagnetism of RbSe and CsTe compounds: A density functional theory study

Xie, Huanhuan; Ma, Run-Yu; Gao, Qiang; Li, Lei; Deng, Jie

doi:10.1016/j.cplett.2016.08.063

Cited by 22 publications

(11 citation statements)

References 45 publications

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“…The calculated magnetic moment agree well with the previous theoretical results. 14 From the calculated spinpolarized electronic band structure we have obtained the thermoelectric properties for the spin-up/down channels and hence the total thermoelectric properties of CsTe and RbSe compounds using the BoltzTraP code. 18 Fig.…”

Section: Resultsmentioning

confidence: 99%

“…Calculated atom-resolved spin magnetic moment (in m B ) along with the previous theoretical result14 …”

mentioning

confidence: 76%

“…14 In these structures Cs or Rb atom is situated at (0.0, 0.0, 0.0) whereas Te or Se atom occupied the site (0.5, 0.5, 0.5). 14 Previous results 14 show that the ferromagnetic CsCl structure is energetically the most stable for CsTe and RbSe compounds. Therefore, we have investigated the ground state properties and thermoelectric properties of CsTe and RbSe in CsCl structure.…”

Section: Details Of Calculationsmentioning

confidence: 95%

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Thermoelectric properties of the spin-polarized half-metallic ferromagnetic CsTe and RbSe compounds

Reshak

2016

RSC Adv.

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Section: Resultsmentioning

confidence: 99%

“…Calculated atom-resolved spin magnetic moment (in m B ) along with the previous theoretical result14 …”

mentioning

confidence: 76%

Section: Details Of Calculationsmentioning

confidence: 95%

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Thermoelectric properties of the spin-polarized half-metallic ferromagnetic CsTe and RbSe compounds

Reshak

2016

RSC Adv.

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“…Therefore, there has been a flurry of research into magnetic half-metals, such as RbSe, CsTe, TiCl 3 , VCl 3 , MnX (X=P, As), and so on. [7][8][9][10][11][12] However, these demonstrated half-metals have serious shortcomings, such as low T c or DOI: 10.1002/andp.202000365 MAE. Until now, intrinsic half-metallic materials with both high T c and large MAE are still absent in experiments.…”

Section: Introductionmentioning

confidence: 99%

Large Magnetic Anisotropy Energy and Robust Half‐Metallic Ferromagnetism in 2D MnXSe₄ (X = As, Sb)

Wan

et al. 2020

Annalen der Physik

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In recent years, intrinsic 2D magnetism has aroused great interest because of its potential application in spintronic devices. However, low Curie temperature (T c) and magnetic anisotropy energy (MAE) limit its application prospects. Here, using first-principles calculations based on density-functional theory, a series of stable MnXSe 4 (X=As, Sb) single-layer is predicted. The MAE of single-layer MnAsSe 4 and MnSbSe 4 is 648.76 and 808.95 eV per Mn atom, respectively. Monte Carlo simulations suggest the T c of single-layer MnAsSe 4 and MnSbSe 4 is 174 and 250 K, respectively. The energy band calculation with hybrid Heyd-Scuseria-Ernzerhof (HSE06) function indicates the MnXSe 4 (X = As, Sb) is ferromagnetic half-metallic. Also, it has 100% spin-polarization ratio at the Fermi level. For MnAsSe 4 and MnSbSe 4 , the spin-gaps are 1.59 and 1.48 eV, respectively. These excellent magnetic properties render MnXSe 4 (X = As, Sb) as promising candidate materials for 2D spintronic applications.

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“…To prevent spin leakage, the spin gap needs to be as wide as possible 5 . Since the first half-metallic material NiMnSb was predicted in 1983 6 , there has been a flurry of research into magnetic half-metals, such as transition metal compounds MnX (X = P, As), NbF 3 , CoH 2 , ScH 2 , TiCl 3 , VCl 3 7-10 ; sp half-metallic ferromagnets RbSe and CsTe [11][12][13][14] .…”

Section: Introductionmentioning

confidence: 99%

Robust intrinsic ferromagnetism in 2D half-metallic material MnAsS$_4$

Hu,

Wan,

et al. 2020

Preprint

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Two-dimensional (2D) intrinsic half-metallic materials are of great interest to explore the exciting physics and applications of nanoscale spintronic devices, but no such materials have been experimentally realized. Using first-principles calculations based on density-functional theory (DFT), we predicted that single-layer MnAsS 4 was a 2D intrinsic ferromagnetic (FM) half-metal. The half-metallic spin gap for singlelayer MnAsS 4 is about 1.46 eV, and it has a large spin splitting of about 0.49 eV in the conduction band. Monte Carlo simulations predicted the Curie temperature (T c ) was about 740 K. Moreover, Within the biaxial strain ranging from -5% to 5%, the FM half-metallic properties remain unchanged. Its ground-state with 100% spin-polarization ratio at Fermi level may be a promising candidate material for 2D spintronic applications.

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Half-metallic ferromagnetism of RbSe and CsTe compounds: A density functional theory study

Cited by 22 publications

References 45 publications

Thermoelectric properties of the spin-polarized half-metallic ferromagnetic CsTe and RbSe compounds

Thermoelectric properties of the spin-polarized half-metallic ferromagnetic CsTe and RbSe compounds

Large Magnetic Anisotropy Energy and Robust Half‐Metallic Ferromagnetism in 2D MnXSe₄ (X = As, Sb)

Robust intrinsic ferromagnetism in 2D half-metallic material MnAsS$_4$

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Half-metallic ferromagnetism of RbSe and CsTe compounds: A density functional theory study

Cited by 22 publications

References 45 publications

Thermoelectric properties of the spin-polarized half-metallic ferromagnetic CsTe and RbSe compounds

Thermoelectric properties of the spin-polarized half-metallic ferromagnetic CsTe and RbSe compounds

Large Magnetic Anisotropy Energy and Robust Half‐Metallic Ferromagnetism in 2D MnXSe4 (X = As, Sb)

Robust intrinsic ferromagnetism in 2D half-metallic material MnAsS$_4$

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Product

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Large Magnetic Anisotropy Energy and Robust Half‐Metallic Ferromagnetism in 2D MnXSe₄ (X = As, Sb)