Structural, electronic, magnetic, and optical investigations of sodium chalcogenides: First-principles calculations
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The electronic, magnetic, and optical properties of NaS and NaSe compounds have been studied by using first-principles calculations based on
density-functional theory and full-potential linearized augmented plane-wave 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
1 μB. From optical calculations, we see that ε1(0) value in the spin-up channel is positive, which shows an insulating character, while it has a
large negative value for the spin-down configuration, which shows a metallic character. The NaS and NaSe refractive index n(ω) indicates a
metallic demeanor as the real and imaginary parts of the dielectric constant.
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Journal
Title
AIP advances
Publisher
AIP PUBLISHING
Publisher Country
United States of America
Indexing
Thomson Reuters
Impact Factor
1697.0
Publication Type
Both (Printed and Online)
Volume
13
Year
2023
Pages
18