Table 3 Calculated lattice parameter “a” in Å, error with respect to experiment in %, bulk modulus B in GPa, lattice volume V in Å3.

From: Tuning the physical properties of ternary alloys (NiCuCo) for in vitro magnetic hyperthermia: experimental and theoretical investigation

 

System

a (Å)

aexp (Å)

Error (%)

B (GPa)

V (Å3)

Vexp (Å3)

PBE-GGA

Cu30

3.53466

3.505

0.85

204.088

44.16

43.09

Cu50

3.57983

3.511

1.96

156.3555

45.88

43.28

Cu70

3.61528

3.513

2.91

165.0271

47.25

43.39

WC-GGA

Cu30

3.48829

3.505

0.48

222.3901

42.45

43.09

Cu50

3.51915

3.511

0.23

202.579

43.58

43.28

Cu70

3.53466

3.513

0.62

317.6368

44.16

43.39

  1. Experimental data from the present work is also included.
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