A Comparative DFT Study of Structural, Electronic, Magnetic, and Optical Properties of Ferromagnetic and Paramagnetic Double Perovskites A2NdNbO6 (A = Ba, Sr) for Spintronic and Magnetic Sensor Applications
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26220%2F26%3A0200777" target="_blank" >RIV/00216305:26220/26:0200777 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S2590123026001726" target="_blank" >https://www.sciencedirect.com/science/article/pii/S2590123026001726</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.rineng.2026.109129" target="_blank" >10.1016/j.rineng.2026.109129</a>
Alternative languages
Result language
angličtina
Original language name
A Comparative DFT Study of Structural, Electronic, Magnetic, and Optical Properties of Ferromagnetic and Paramagnetic Double Perovskites A2NdNbO6 (A = Ba, Sr) for Spintronic and Magnetic Sensor Applications
Original language description
The density functional theory has been used in this work to investigate the structural, magnetic, optical, and electronic properties of the double perovskite compounds Ba2NdNbO6 and Sr2NdNbO6. The magnetic stability of both compounds was verified, showing that they are stable in a ferromagnetic state with no phase transition to a paramagnetic state when they were exposed to external pressure. Structural properties, such as crystal constants, atomic positions, and bulk modulus, were calculated, and thermodynamic stability was verified at the most stable state and even under pressure up to 20 GPa. The equation-of-state fitting yields equilibrium lattice constants of 8.5465 & Aring; for Ba2NdNbO6 (FM) and 8.4166 & Aring; for Sr2NdNbO6 (FM), with corresponding bulk moduli of 145.13 GPa and 154.34 GPa, respectively. The semiconducting behavior of the studied compounds in both the up and down spin channels was verified, with energy gap values of 1.348 eV and 3.566 eV for Ba2NdNbO6, and 0.956 eV and 3.588 eV for Sr2NdNbO6, respectively. This makes the compounds suitable for several applications, such as spin filters, magnetic valves, smart magnetic switches, and magnetic field sensors. Magnetic stability has been verified under external pressure, where the total magnetic moment remained constant at 3 mu B for both compounds. Optical properties were investigated, showing that both compounds exhibit strong reflectivity in the spin-up state. These properties highlight the significance of these compounds for advanced scientific applications in spintronics, magnetic devices, and sensor technologies.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
20505 - Composites (including laminates, reinforced plastics, cermets, combined natural and synthetic fibre fabrics; filled composites)
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2026
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Results in Engineering
ISSN
2590-1230
e-ISSN
—
Volume of the periodical
29
Issue of the periodical within the volume
March
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
10
Pages from-to
1-10
UT code for WoS article
001679530600001
EID of the result in the Scopus database
—