研究目的
Investigating the structural parameters, electronic structures, and half-metallic ferromagnetic behavior of chromium (Cr)-doped barium selenide (BaSe) at various concentrations.
研究成果
The Ba1 ? xCrxSe compounds exhibit half-metallic ferromagnetic behavior with 100% spin polarization and a total magnetic moment per Cr atom of 4 μB, making them promising candidates for spintronics applications. The study provides a foundation for future experimental and theoretical research on these materials.
研究不足
The study's predictions are valid only for ordered stoichiometric structures of Ba1 ? xCrxSe compounds. Real supercells may have defects, which were not considered. The GGA approach underestimates the band gap, which may affect the accuracy of electronic structure predictions.
1：Experimental Design and Method Selection:
The study employed first-principle methods based on spin-polarized density functional theory (DFT) with the generalized gradient approximation of Wu and Cohen (GGA-WC) for exchange and correlation potential. The full potential linearized augmented plane wave (FP-LAPW) method was used within the DFT framework.
2：Sample Selection and Data Sources:
The study focused on Ba1 ? xCrxSe at concentrations x = 0.25, 0.5, and 0.75. The structural parameters, electronic structures, and magnetic properties were calculated for these concentrations.
3：25, 5, and The structural parameters, electronic structures, and magnetic properties were calculated for these concentrations.
List of Experimental Equipment and Materials:
3. List of Experimental Equipment and Materials: The WIEN2K package was used for calculations. Parameters included Kmax = 9.0/RMT, Gmax = 14 (a.u.)?1, lmax = 10, and a cutoff energy of ?6 Ryd.
4：0/RMT, Gmax = 14 (a.u.)?1, lmax = 10, and a cutoff energy of ?6 Ryd.
Experimental Procedures and Operational Workflow:
4. Experimental Procedures and Operational Workflow: The Monkhorst–Pack mesh was used for Brillouin-zone integration. Self-consistency was achieved with a total energy convergence set at 0.1 mRy.
5：1 mRy.
Data Analysis Methods:
5. Data Analysis Methods: The study analyzed spin-polarized band structures and densities of states to determine electronic and magnetic properties. The formation energies were calculated to verify thermodynamic stability.
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