The electronic and magnetic properties, as well as the optical properties of NaS
and NaSe compounds have been conducted using first-principles calculations based
on density-functional theory (DFT) and FP-LAPW method. The
Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA) and
modified Becke-Johnson (mBJ-GGA) have been used to deal with the exchange-
correlation potential. The PBE-GGA and mBJ-GGA electronic calculation of the
spin-up configuration shows an insulating behavior, while the spin-down shows a
metallic behavior. In addition, both PBE-GGA and mBJ-GGA agree that the total
magnetic moment per unit cell for these compounds is 1μ B . From optical calculations
we see that ε 1 (0) value in the spin up channel is positive which shows an insulating
character, while for the spin-down configuration it has a large negative value, which
shows a metallic character. The NaS and NaSe refractive index indicates a metallic
demeanor as the real and imaginary dielectric constant.

Title

AIP Advances

Publisher

AIP

Publisher Country

United States of America

Indexing

Thomson Reuters

Impact Factor

1.697

Publication Type

Online only

Volume

13

Year

2022

Pages

10.1063/5.0129392