Abstract
The physical properties of Nd
2
GaO
4
and Nd
2
InO
4
Ruddlesden–Popper compounds such as: structural, electronic, and magnetic properties were calculated by applying the FP-LAPW + lo method (full-potential linearized augmented plane waves plus local orbitals), where this method was implemented in the WIEN2
k
package within spin-polarized density-functional theory (spin-DFT). The potential of exchange and correlation was treated for the structural properties by employing the generalized gradient approximation PBE-GGA. Furthermore, the PBE-GGA +
U
approximation is applied to describe the magnetic and the electronic properties of these compounds (
U
denotes the term of the Coulomb repulsion for “
d
” and “
f
” orbitals). For each alloy, several structural parameters are optimized at the equilibrium, like the bulk modulus (
B
0
), the lattice constants (
a
0
and
c
0
), and the first pressure derivative of the bulk modulus (
B
′). At equilibrium lattice parameters, the electronic properties of both Nd
2
GaO
4
and Nd
2
InO
4
compounds reveal that they are complete half-metallic materials. Both Nd
2
GaO
4
and Nd
2
InO
4
compounds show that they have an integer value of their total magnetic moment. The Nd atomic magnetic moment undergoes a reduction from its free space charge (4μ
B
), and weak magnetic moments are generated on the nonmagnetic sites of Ga, In, O1, and O2.