First-principles and Monte Carlo studies on the magnetic stability of half-metallic zinc-blende CaC and similar compounds

Dong, Shengjie; Ding, Hang‐Chen; Zhou, Baozeng; Duan, Chun‐Gang; Wu, Peng; Zhao, Hui

doi:10.1016/j.jmmm.2014.11.053

Cited by 13 publications

(2 citation statements)

References 40 publications

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“…Nevertheless, the tension does not influence the T C significantly. These findings are in agreement with the previous investigation [53]. In addition, under biaxial compression strains of −2% and −3%, the structures of AFM states still keep planar but deform relatively greatly, while the structure of FM state do not occur deformation.…”

Section: Effect Of Biaxial Strainssupporting

confidence: 93%

Ferromagnetism and intrinsic half-metallicity of two-dimensional MnN monolayer with square–octagonal structure

Lin¹,

Mao²,

Dong³

et al. 2021

J. Phys.: Condens. Matter

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The MnN monolayer with square–octagonal structure (so-MnN) is explored using density functional calculations. The results show that the so-MnN monolayer is energetically, dynamically, thermally and mechanically stable, and exhibits the ferromagnetism and intrinsic half-metallicity. The total magnetic moment is 16 μ B in unit cell (Mn4N4). The energy band of spin-up crosses the Fermi energy level (E F), while the spin-down channel has semiconductor characteristic with a direct band gap of 3.0 eV at Γ-point. By applying the biaxial strain, the band gap in spin-down channel can be tuned, and the so-MnN monolayer still possesses the characteristic of ferromagnetism and intrinsic half-metallicity. Finally, the Curie temperature T C increases gradually under biaxial strains from 0 to +3%, while the T C has a decreasing trend under the biaxial strains from 0 to −3%.

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Section: Effect Of Biaxial Strainssupporting

confidence: 93%

Ferromagnetism and intrinsic half-metallicity of two-dimensional MnN monolayer with square–octagonal structure

Lin¹,

Mao²,

Dong³

et al. 2021

J. Phys.: Condens. Matter

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“…Among these predicted compounds, some of them have been successfully synthesized [ 1 , 2 ], but the others still need further experiments to confirm their theoretical predictions [ 3 , 4 ]. For the Ca-C system, there are many works that have been done and obtained remarkable achievements [ 5 , 6 , 7 , 8 , 9 , 10 , 11 , 12 , 13 , 14 , 15 , 16 ]. Gauzzi et al [ 5 ] found the superconductivity will be enhanced in the intercalated graphite CaC 6 at high pressure.…”

Section: Introductionmentioning

confidence: 99%

Crystal Structures and Mechanical Properties of Ca2C at High Pressure

Wei

Zhang

2016

Materials

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Recently, a new high-pressure semiconductor phase of Ca2C (space group Pnma) was successfully synthesized, it has a low-pressure metallic phase (space group C2/m). In this paper, a systematic investigation of the pressure-induced phase transition of Ca2C is studied on the basis of first-principles calculations. The calculated enthalpy reveals that the phase transition which transforms from C2/m-Ca2C to Pnma-Ca2C occurs at 7.8 GPa, and it is a first-order phase transition with a volume drop of 26.7%. The calculated elastic constants show that C2/m-Ca2C is mechanically unstable above 6.4 GPa, indicating that the structural phase transition is due to mechanical instability. Both of the two phases exhibit the elastic anisotropy. The semiconductivity of Pnma-Ca2C and the metallicity of C2/m-Ca2C have been demonstrated by the electronic band structure calculations. The quasi-direct band gap of Pnma-Ca2C at 0 GPa is 0.86 eV. Furthermore, the detailed analysis of the total and partial density of states is performed to show the specific contribution to the Fermi level.

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First-principles and molecular dynamics studies on structural, electronic, and magnetic characteristics of (CaC)₁/(SiC)₁and (KC)₁/(SiC)₁in wurtzite structure

Dong

Zhou

et al. 2016

Phys. Status Solidi B

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First-principles density-functional calculations are performed to investigate the electronic structure and magnetic properties of d 0 magnetic short-period heterostructures (MC) 1 /(SiC) 1 (0001) (M ¼ Ca and K) in wurtzite structure. We found that they are thermodynamically and mechanically stable by the calculations and analyses of formation energies, cohesive energies, and elastic stiffness constants. Moreover, the dynamic stabilities of them were checked from ab initio molecular dynamics. After adding onsite Coulomb repulsion, both (CaC) 1 /(SiC) 1 and (KC) 1 /(SiC) 1 short-period heterostructures are predicted to be magnetic semiconductors. The two carbons per cell couple ferromagnetically and ferrimagnetically for (CaC) 1 /(SiC) 1 and (KC) 1 /(SiC) 1 short-period heterostructures, respectively.

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First-principles and Monte Carlo studies on the magnetic stability of half-metallic zinc-blende CaC and similar compounds

Cited by 13 publications

References 40 publications

Ferromagnetism and intrinsic half-metallicity of two-dimensional MnN monolayer with square–octagonal structure

Ferromagnetism and intrinsic half-metallicity of two-dimensional MnN monolayer with square–octagonal structure

Crystal Structures and Mechanical Properties of Ca2C at High Pressure

First-principles and molecular dynamics studies on structural, electronic, and magnetic characteristics of (CaC)₁/(SiC)₁and (KC)₁/(SiC)₁in wurtzite structure

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First-principles and Monte Carlo studies on the magnetic stability of half-metallic zinc-blende CaC and similar compounds

Cited by 13 publications

References 40 publications

Ferromagnetism and intrinsic half-metallicity of two-dimensional MnN monolayer with square–octagonal structure

Ferromagnetism and intrinsic half-metallicity of two-dimensional MnN monolayer with square–octagonal structure

Crystal Structures and Mechanical Properties of Ca2C at High Pressure

First-principles and molecular dynamics studies on structural, electronic, and magnetic characteristics of (CaC)1/(SiC)1and (KC)1/(SiC)1in wurtzite structure

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Product

Resources

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First-principles and molecular dynamics studies on structural, electronic, and magnetic characteristics of (CaC)₁/(SiC)₁and (KC)₁/(SiC)₁in wurtzite structure