By comparing the crystal structure of ThCr 2 Si 2 C with the isostructural Cr-based compounds, the magnetic state of Cr 3d orbital is discussed in terms of the band-filling effects and indirect spin exchange interaction. To access this article, please review the available access options below.

Nov 15, 2020 · A thorough optimization of the atomic positions and the lattice parameters was performed by minimizing the Hellmann–Feynman forces acting on each ion with a criterion of 0.02 eV/Å. The models and calculation composed primarily of two parts.

Oct 1, 2020 · Single-layer MXene Cr 2 C/Cr 2 N is a centered honeycomb (T) structure with the C 3v symmetry, in which the 2D hexagonal lattice of C/N atoms is sandwiched between two layers of hexagonal lattices of positively charged Cr atoms.

Feb 1, 2023 · The optimized lattice constants are b = 3.03 Å, c = 5.44 Å and C-Cr bond length of 2.09 Å, respectively. Another feature is that in this structure, C atoms are sandwiched between top and bottom Cr atoms, and there are no exposed C atoms on the surface.

Jan 5, 2021 · For Cr 2 C, in order to obtain its ground state configuration, we first optimized the energy and lattice constants of the system with different magnetic structures. We found that the ground state of Cr 2 C is a ferromagnetic state with a lattice constant of 6.378 Å.

Dec 19, 2023 · In the present work, Cr2C and Cr2N MXenes are stacked to conform 2D heterostructures. The structural, electronic, and magnetic properties were further investigated. Two stackings were treated; the first, Cr2C on top of Cr2N, and the second, Cr2N is on Cr2C.

Jun 14, 2021 · Here, we developed the synthesis of Cr 2 C from its parent Cr 2 AlC MAX phase and showed the etching is optimized using sodium fluoride and hydrogen chloride with a modified minimally intensive layer delamination (mMILD) method in a cold environment of 9 ℃.

Oct 12, 2022 · The stabilities, lattice parameters, mechanical and electronic properties and Debye temperature of Pnnm, Amm2 and P-31m Cr 2 C have been predicted and investigated based on DFT. All of these structures exhibit thermodynamic, mechanical and dynamic stabilities.

Two-dimensional transition metal carbide Cr2C is a potential magnetic material with controllable magnetic properties. The structures of MoS2 and Cr2CX2 (X = O, F, OH) are similar, and the...

Aug 29, 2022 · In this work, we computationally explored the effect of different surface functionalization on the structural, electronic, and optical properties of Cr 2 CT 2 MXenes (T = F, Cl, H, and OH) for water-splitting applications.