Magnetism of elemental two-dimensional metals

Ren, Yin‐Ti; Hu, L.; Shao, Yangfan; Hu, Yutian; Huang, Li; Shi, Xingqiang

doi:10.1039/d1tc00438g

Cited by 17 publications

(28 citation statements)

References 54 publications

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“…Even when nonmagnetic elements (X = Sr, Ba, Ti, Zr, Hf, V, Ru, Os, Rh, and Ir) are included, finite magnetic moments appears due to the different profile of electron bands between up and down spins (see the Supplemental Material). This tendency is similar to the DFT calculations for 2D elemental metals 6 . The CuX tends to have smaller mag-netic moment than AgX and AuX.…”

Section: Electronic and Magnetic Propertiessupporting

confidence: 88%

“…In general, reduced dimensionality can have a possibility for enhancing the magnitude of magnetic moments 42 . It has been recently predicted that 18 elemental metals show a finite magnetic moment in the 2D structures, while there are only 5 magnetic elements in the 3D structures 6 . Also, the Cu-based compounds in the BHC structure exhibit a relatively high magnetic moment, compared to the 3D counterparts 20 .…”

Section: Electronic and Magnetic Propertiesmentioning

confidence: 99%

“…This discovery opens the way for studying 2D compounds including only metallic elements. The fundamental properties of 2D elemental metals, such as energetic and structural properties 2,3 , dynamical stability 4,5 , and magnetic properties 6 , have been investigated systematically from first-principles, also motivated by recent experimental synthesis of 2D metals 7 . It is desirable to extend such investigations for 2D intermetallic compounds that are difficult to be found (currently) in 2D materials databases [8][9][10][11][12] .…”

Section: Introductionmentioning

confidence: 99%

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Comprehensive search for buckled honeycomb binary compounds based on noble metals (Cu, Ag, and Au)

Ono¹

2021

Preprint

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Honeycomb structure has been frequently observed in two-dimensional (2D) materials. CuAu in the buckled honeycomb (BHC) structure has been synthesized recently, which is the first case of 2D intermetallic compounds. Here, the dynamical stability of 2D AX in the BHC structure, where A = Cu, Ag, and Au and X is a metallic element in the periodic table, is systematically studied by calculating phonon dispersions from first-principles. Among 135 AX, more than 50 AX are identified to be dynamically stable. In addition, (i) a relationship between the dynamical stability and the formation energy, (ii) a correlation of dynamical stability between different constituents A, (iii) a trend of lattice parameters, and (iv) electronic and magnetic properties are discussed. Furthermore, a stable phase of B11-type AuZr is predicted based on both the result (ii) and the stability relationship between 2D and three-dimensional structures. The present findings stimulate future studies exploring physics and chemistry of 2D intermetallic compounds.

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Section: Electronic and Magnetic Propertiessupporting

confidence: 88%

Section: Electronic and Magnetic Propertiesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Comprehensive search for buckled honeycomb binary compounds based on noble metals (Cu, Ag, and Au)

Ono¹

2021

Preprint

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“…We also found that a few compounds show a finite magnetic moment: For the BHC structure, CuTi (0.87); for the B2 structure, CuHg (0.47), CuIr (0.47), CuRe (2.28), CuRh (1.02), and CuZr (0.01); and for the L1 structure, CuHf (0.01), CuRh (0.72), and CuZr (0.05), where the figure in parenthesis is in units of per a cell. It has been shown that the 2D elemental metals of Ba, group 2 (Sc and Y), group 3 (Ti, Zr, and Hf), V, group 8 (Ru and Os), group 9 (Rh and Ir), and group 10 (Pd and Pt) can have a finite magnetic moment 12 . This has been attributed to a decrease in the coordination number as well as a change in the electron DOS shape.…”

Section: Methodsmentioning

confidence: 99%

Metastability relationship between two- and three-dimensional crystal structures: a case study of the Cu-based compounds

Ono

2021

Sci Rep

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Some of the three-dimensional (3D) crystal structures are constructed by stacking two-dimensional (2D) layers. To study whether this geometric concept, i.e., using 2D layers as building blocks for 3D structures, can be applied to computational materials design, we theoretically investigate the dynamical stability of copper-based compounds CuX (a metallic element X) in the B$$_h$$ h and L1$$_1$$ 1 structures constructed from the buckled honeycomb (BHC) structure and in the B2 and L1$$_0$$ 0 structures constructed from the buckled square (BSQ) structure. We demonstrate that (i) if CuX in the BHC structure is dynamically stable, those in the B$$_h$$ h and L1$$_1$$ 1 structures are also stable. Using molecular dynamics simulations, we particularly show that CuAu in the B$$_h$$ h and L1$$_1$$ 1 structures withstand temperatures as high as 1000 K. Although the interrelationship of the metastability between the BSQ and the 3D structures (B2 and L1$$_0$$ 0 ) is not clear, we find that (ii) if CuX in the B2 (L1$$_0$$ 0 ) structure is dynamically stable, that in the L1$$_0$$ 0 (B2) is unstable. This is rationalized by the tetragonal Bain path calculations.

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“…A significant contribution have been made by Koskinen and co‐workers to explore the stability and formation of 2D metals based on the density functional theory studies [74–79] . Recently, the stability and magnetic properties of atomically thin two‐dimensional metal monolayers are explored [80,81] …”

Section: Introductionmentioning

confidence: 99%

Dissociative Adsorption of H₂S on Li(110) Surface Using Density Functional Theory Calculations and Car‐Parrinello Molecular Dynamics Simulations

2021

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The information concerning dissociative adsorption of H2S on Li surface is inadequate and the mechanistic insight for its complete dissociation is yet to be explored. The present investigation aims to scrutinize the dissociative adsorption of H2S on Li(110) surface using density functional theory calculations. The climbing image nudged elastic band calculation was employed to unveil the relative energy profiles for S−H dissociation. To elucidate the components of interaction energy responsible for stabilizing the adsorbed moieties on the surface, periodic energy decomposition analysis was performed. A Car‐Parrinello molecular dynamics (CPMD) simulation was performed to understand the dynamic behaviour of H2S on Li(110). Results vividly demonstrates: (i) partially dissociated product with perpendicular S−H is comparatively stable than the parallel SH, (ii) completely dissociated moieties H/H/S are the most stable among all, (iii) dissociation of first S−H is barrierless and the second S−H dissociation is a low energy barrier reaction, (iv) complete dissociation of H2S occurs in a stepwise manner, (v) orbital and electrostatic contributions of the interaction energy plays a vital role in stabilizing the dissociated moieties, and (vi) stepwise dissociation of H2S was further reinforced by CPMD.

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Magnetism of elemental two-dimensional metals

Abstract: Two-dimensional (2D) elemental metals have attracted considerable attention owing to their fascinating physical properties and diverse potential applications. The single-atom-thick phases of metallic elements in the periodic table had been...

Cited by 17 publications

References 54 publications

Comprehensive search for buckled honeycomb binary compounds based on noble metals (Cu, Ag, and Au)

Comprehensive search for buckled honeycomb binary compounds based on noble metals (Cu, Ag, and Au)

Metastability relationship between two- and three-dimensional crystal structures: a case study of the Cu-based compounds

Dissociative Adsorption of H₂S on Li(110) Surface Using Density Functional Theory Calculations and Car‐Parrinello Molecular Dynamics Simulations

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Magnetism of elemental two-dimensional metals

Abstract: Two-dimensional (2D) elemental metals have attracted considerable attention owing to their fascinating physical properties and diverse potential applications. The single-atom-thick phases of metallic elements in the periodic table had been...

Cited by 17 publications

References 54 publications

Comprehensive search for buckled honeycomb binary compounds based on noble metals (Cu, Ag, and Au)

Comprehensive search for buckled honeycomb binary compounds based on noble metals (Cu, Ag, and Au)

Metastability relationship between two- and three-dimensional crystal structures: a case study of the Cu-based compounds

Dissociative Adsorption of H2S on Li(110) Surface Using Density Functional Theory Calculations and Car‐Parrinello Molecular Dynamics Simulations

Contact Info

Product

Resources

About

Dissociative Adsorption of H₂S on Li(110) Surface Using Density Functional Theory Calculations and Car‐Parrinello Molecular Dynamics Simulations