<i>Ab initio</i>
 study of the effective Coulomb interactions and Stoner ferromagnetism in 
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Hadipour, H.; Yekta, Y.

doi:10.1103/physrevb.100.195118

Cited by 28 publications

(11 citation statements)

References 92 publications

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“…Firstly, we optimized the Hf 2 C monolayer built from the MAX phase Hf 2 AlC by removing the Al atoms. The optimized lattice constant (a) of Hf 2 C is 3.21 Å, which is consistent with the previous research [50]. Then, according to the structural symmetry of Janus Hf 2 CXY (X, Y = O, S, Se or Te, X ≠ Y) MXene, we constructed four possible structural configurations for the surface functionalized atoms on the Hf 2 C, as depicted in Fig.…”

Section: Structural and Mechanical Propertiessupporting

confidence: 82%

The structural, mechanical, electronic, and optical properties of Janus Hf2CXY (X, Y = O, S, Se or Te, X ≠ Y) MXenes

Huang¹,

Wang²,

Li³

et al. 2022

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Janus functionalized MXenes have attracted growing interest due to their exceptional properties. In this work, the structural, mechanical, electronic, and optical properties of Janus Hf2CXY (X, Y = O, S, Se or Te, X ≠ Y) MXenes are investigated using density functional theory. The results of the formation energy, phonon spectrum analysis, and elastic properties validate their structural stability. The Young’s modulus (Y), shear modulus (G), and Poisson’s ratio (υ) of Janus Hf2CXY MXenes can be modulated by the different surface functional groups. It is found that the Janus Hf2COS is a semiconductor with an indirect band gap, while other Hf2CXY MXenes exhibit metallic character. Furthermore, we also explore the effect of strain on the electronic and optical properties of Hf2COS. The results show that the semiconductor to metal transition can occur under compressive strain, and the dielectric spectrum and static dielectric constant can be altered by the tensile strain. These results demonstrate Janus Hf2CXY MXenes’ potential applications in electronic and optical nanodevices.

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Section: Structural and Mechanical Propertiessupporting

confidence: 82%

The structural, mechanical, electronic, and optical properties of Janus Hf2CXY (X, Y = O, S, Se or Te, X ≠ Y) MXenes

Huang¹,

Wang²,

Li³

et al. 2022

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“…The binding energy results are plotted in Figure 3a, where the adsorptions of polysulfides on 3a), lower than those on MSi 2 P 4 monolayers, implying that soluble LiPSs prefer to bind to the substrates rather than dissolving into the electrolytes and thus are effectively immobilized. 40,44 We also consider the solvent effect on the binding energies between soluble LiPS and MSi with effective U values of 3.0 eV (V), 50 1.86 eV (Nb), 51 and 1.35 eV (Ta), 52 respectively. It is found that the binding energies of the polysulfides with MSi 2 P 4 monolayers are slightly reduced by the involvement of the U term, ranging from 0.81 to 3.42 eV, as shown in Figure S8, but which are still higher than those with electrolyte molecules.…”

Section: Resultsmentioning

confidence: 99%

“…Similar situations are also found for soluble LiPSs absorbed on VSi 2 P 4 and TaSi 2 P 4 monolayers. Additionally, taking into account the strong correlations of d electrons involving MSi 2 P 4 monolayers, we calculate the binding energies of the LiPSs with the substrates using a generalized gradient approximation (GGA) plus Hubbard U (GGA + U ) with effective U values of 3.0 eV (V), 1.86 eV (Nb), and 1.35 eV (Ta), respectively. It is found that the binding energies of the polysulfides with MSi 2 P 4 monolayers are slightly reduced by the involvement of the U term, ranging from 0.81 to 3.42 eV, as shown in Figure S8, but which are still higher than those with electrolyte molecules.…”

Section: Results and Discussionmentioning

confidence: 99%

Monolayer MSi₂P₄ (M = V, Nb, and Ta) as Highly Efficient Sulfur Host Materials for Lithium–Sulfur Batteries

Wang

Cao

et al. 2022

ACS Appl. Mater. Interfaces

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Despite the high capacity and low cost of lithium–sulfur (Li–S) batteries, their commercialization is greatly blocked by multiple bottlenecks including the shuttle effect of lithium polysulfides (LiPSs), poor conductivity of sulfur, and sluggish reaction kinetics. Herein, we propose novel two-dimensional MSi2P4 (M = V, Nb, and Ta) monolayers as promising sulfur hosts to improve the Li–S battery performance. Our calculations show that MSi2P4 monolayers offer moderate binding strengths to the polysulfides, which are expected to effectively inhibit the LiPS shuttling and dissolution. Moreover, the conductive properties of the MSi2P4 systems are well maintained after LiPS adsorption, eliminating the insulating nature of sulfur species. Remarkably, MSi2P4 monolayers exhibit superior electrocatalytic activity for the sulfur reduction reaction and the Li2S decomposition reaction, which considerably lowers the energy barriers of LiPS conversions during discharge and charge, thus ensuring the fast redox kinetics and high sulfur utilization of Li–S batteries. This study pioneers the application of MSi2P4 monolayers as highly efficient sulfur host materials for Li–S batteries and affords insights for further development of advanced Li–S batteries.

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“…Only recently, a self-consistent constrained DFT method within linear response theory has been employed to calculate Hubbard U parameters for VCl 3 , VI 3 and CrX 3 (X=Cl, Br, I) [51,52]. The obtained U parameters for V and Cr 3d orbitals turn out to be close to the corresponding values in elementary transition metals and other TM compounds [54,55].…”

Section: Introductionmentioning

confidence: 90%

Strength of effective Coulomb interaction in two-dimensional transition-metal Halides MX$_2$ and MX$_3$ (M=Ti, V, Cr, Mn, Fe, Co, Ni; X=Cl, Br, I)

Yekta,

Hadipour,

Sasioglu

et al. 2021

Preprint

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We calculate the strength of the effective onsite Coulomb interaction (Hubbard U ) in two-dimensional (2D) transition-metal (TM) dihalides MX2 and trihalides MX3 (M=Ti, V, Cr, Mn, Fe, Co, Ni; X=Cl, Br, I) from first principles using the constrained random-phase approximation. The correlated subspaces are formed from t2g or eg bands at the Fermi energy. Elimination of the efficient screening taking place in these narrow bands gives rise to sizable interaction parameters U between the localized t2g (eg) electrons. Due to this large Coulomb interaction, we find U/W >1 (with the band width W ) in most TM halides, making them strongly correlated materials. Among the metallic TM halides in paramagnetic state, the correlation strength U/W reaches a maximum in NiX2 and CrX3 with values much larger than the corresponding values in elementary TMs and other TM compounds. Based on the Stoner model and the calculated U and J values, we discuss the tendency of the electron spins to order ferromagnetically.

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Ab initio study of the effective Coulomb interactions and Stoner ferromagnetism in M2C and M2CO2

Cited by 28 publications

References 92 publications

The structural, mechanical, electronic, and optical properties of Janus Hf2CXY (X, Y = O, S, Se or Te, X ≠ Y) MXenes

The structural, mechanical, electronic, and optical properties of Janus Hf2CXY (X, Y = O, S, Se or Te, X ≠ Y) MXenes

Monolayer MSi₂P₄ (M = V, Nb, and Ta) as Highly Efficient Sulfur Host Materials for Lithium–Sulfur Batteries

Strength of effective Coulomb interaction in two-dimensional transition-metal Halides MX$_2$ and MX$_3$ (M=Ti, V, Cr, Mn, Fe, Co, Ni; X=Cl, Br, I)

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Ab initio study of the effective Coulomb interactions and Stoner ferromagnetism in M2C and M2CO2

Cited by 28 publications

References 92 publications

The structural, mechanical, electronic, and optical properties of Janus Hf2CXY (X, Y = O, S, Se or Te, X ≠ Y) MXenes

The structural, mechanical, electronic, and optical properties of Janus Hf2CXY (X, Y = O, S, Se or Te, X ≠ Y) MXenes

Monolayer MSi2P4 (M = V, Nb, and Ta) as Highly Efficient Sulfur Host Materials for Lithium–Sulfur Batteries

Strength of effective Coulomb interaction in two-dimensional transition-metal Halides MX$_2$ and MX$_3$ (M=Ti, V, Cr, Mn, Fe, Co, Ni; X=Cl, Br, I)

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Monolayer MSi₂P₄ (M = V, Nb, and Ta) as Highly Efficient Sulfur Host Materials for Lithium–Sulfur Batteries