Investigation of half-metallic properties of bulk compounds XCsK (X = N, P, and As) and AsCsK (001) surfaces
Source abstract
Abstract
First principles calculations were performed using full potential linearized augmented plane wave (FPLAPW) method based on density functional theory (DFT) to study electronic structure of the half-Heusler compounds XCsK (X = N, P, and As) and free (001) surfaces of the AsCsK. The YI structure was a ground state structure of bulk XCsK (X = N, P, and As). The band structure calculations showed that XCsK (X = N, P, and As) compounds were half-metallic (HM) ferromagnets. Using density of states (DOS), the origin of half-metallicity was also discussed. Total magnetic moment of the compounds XCsK (X = N, P, and As) were found to be 1μB which were in a good agreement with Slater-Pauling rule: Mtot = (6 − Ztot) μB. The preservation of the integral magnetic moments against the lattice compression and expansion were also examined. The relative stability of CsCs (001), CsK (001), KK (001), and As (001) surfaces were investigated using energy phase diagram. The As (001) termination kept HM property, KK (001) termination had a near-HM characteristic and CsK (001)- and CsCs (001) terminations were not half-metals. It is considered that XCsK (X = N, P, and As) HM materials may be suitable and promising candidates for applying in the future spintronic field.
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Research context
OpenAlex topics: Heusler alloys: electronic and magnetic properties · MXene and MAX Phase Materials · Semiconductor materials and interfaces
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (43)
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