Ab initio study on structural, elastic, electronic and optical properties of cuprate based superconductor

Figures & data

Figure 1. The crystal structures of BaCuO₂ (a) the conventional cubic cell and (b) the primitive cell.

Table 1. The calculated lattice parameters, atomic positions, unit cell volume “V” and Bulk modulus “B” of superconductor BaCuO₂

Compound	Lattice parameters (Å)	Unit cell volume V (Å^3)	Bulk modulus B (GPa)	Atomic positions	Deviation from Expt. in %	Ref.
BaCuO2	a = 4.071, 3.930*	63.35	116.88	Ba (0.5, 0.5, 0.5)	3.58	Present
	c = 3.823, 3.470*			Cu (0, 0, 0)	10.17
				O (0, 0.5, 0)

* Experimental value (Gómez et al., 2010).

Table 2. The calculated elastic constants C_ij (in GPa), the shear anisotropic factors A, and k_c/k_a of cuprate-based superconductor BaCuO₂

Compound	C11	C12	C13	C33	C44	C66	A	kc/ka	Ref.
BaCuO2	148	85	41	145	46	66	1.460	1.45	Present

Table 3. The calculated Bulk moduli (B_R, B_V, B in GPa), Shear moduli (G_R, G_V, G in GPa), Young’s modulus (Y in GPa), compressibility (K in GPa⁻¹), G/B, and Poisson’s ratio (v) of BaCuO₂

Compound	BR	BV	B	GR	GV	G	Y	K	G/B	v	Ref.
BaCuO2	84.74	86.11	85.43	55.09	56.76	55.93	45.91	0.022	0.655	0.231	Present

Figure 2. Electronic b and structure of BaCuO₂ along high symmetry direction in the Brillouin zones.

Figure 3. Calculated partial density of states of BaCuO₂.

Figure 4. Calculated total density of states of BaCuO₂.

Figure 5. The optical functions (a) dielectric function, (b) refractive index, (c) absorption, (d) loss function, (e) reflectivity, and (f) conductivity of BaCuO₂ for polarization vector [100].

Gómez, R. W., Marquina, V., Pérez-Mazariego, J. L., Escamilla, R. , Escudero, R. Quintana, M., … Marquina, M. L. (2010). Effects of substituting se with te in the fese compound: Structural, magnetization and Mössbauer studies. Journal of Superconductivity and Novel Magnetism, 23, 551–557.10.1007/s10948-010-0764-2

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