Structural and electronic properties of M2InC (M = Ti, Zr, and Hf)

Origin of c-axis ultraincompressibility of Zr2InC above 70 GPa via first-principles

“…Deep analysis to the experimental axial compressibility one could find that c axis contracts much faster than a axis with pressure, whereas such evident difference could not be repeated by previous GGA/PW91 predictions 8 and present GGA/PW91 and LDA/CAPZ calculations. In fact, our theoretical calculations have obtained the same results with those of previous predictions, 8 such as the identical axial compressibility is obtained at about 50 GPa with a value of 0.92 by GGA/PW91. 8 Similarly, we also obtained the identical compressibility at about 35 GPa and 37.5 GPa with values of 0.935 (LDA/CAPZ) and 0.943 (GGA/PW91), respectively.…”

“…In fact, our theoretical calculations have obtained the same results with those of previous predictions, 8 such as the identical axial compressibility is obtained at about 50 GPa with a value of 0.92 by GGA/PW91. 8 Similarly, we also obtained the identical compressibility at about 35 GPa and 37.5 GPa with values of 0.935 (LDA/CAPZ) and 0.943 (GGA/PW91), respectively.…”

“…Motivated by this novel hysteresis behavior of Zr 2 InC, many theoretical studies have been performed, such as the equilibrium lattice parameters have been calculated using full potential augmented plane wave (FP-APW) method; 2,4 the electronic density of states (DOS) 5 have been calculated by plane wave pseudopotential (PW-PP) density functional theory (DFT); the elastic properties were calculated by PW-PP DFT under 20 GPa; 6 a deep investigation, 7 through FP-APW plus local orbital method based on DFT, was carried out for the electronic DOS and optical properties at ambient conditions, whereas a slight larger bulk modulus (147.95 GPa) was obtained relative to the experimental result (127 GPa); 2,4 first-principles calculations by PW-PP DFT for exploring the compressibility (up to 50 GPa) and the electronic DOS were performed, 8 whereas an almost same compressibility has been obtained at about 50 GPa, differing with that of experimental tendency which shown evident difference. As is well known, pressure can effectively decrease the interatomic distance and elements become denser as the atoms get closer together and the occupied volume decreases.…”

Ab Initio Investigation of Nitride in Comparison with Carbide Phase of Superconducting InX (X = C, N)

“…e energy band structure of the Ti 2 InC along with some other MAX phases has been calculated in the framework of the full-potential augmented-plane-wave method under GGA [17]. Medkour et al [18] reported on the electronic properties of only M 2 InC phases by employing the pseudo potential plane wave (PP-PW) method using CASTEP. He et al [19] have performed ab initio calculations for the structural, elastic, and electronic properties of only M 2 InC. Benayad et al [22] very recently included Ti 2 InN along with Ti 2 InC to investigate the structural, elastic, and electronic properties by using the full-potential linear muffintin orbital (FP-LMTO) method.…”

Influence of Different A Elements on Bonding and Elastic Properties of Zr2AC (A = Al, Si, P, S): A Theoretical Investigation

“…Over the last few years a concerted effort was devoted to the experimental and theoretical studies [10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26] of these compounds to understand the relationship between their crystal structures and elastic properties. Zhou and coworkers reported that the mechanical properties of M 2 AC ceramics are dominated by the weak coupling between M-C octahedron slabs and weakly bonded A layers.…”