Density functional study of d 0 half-metallic ferromagnetism in a bulk and (001) nano-surface of KP compound
| Autor: | Marjan Kazemi, Peiman Amiri, Hamdollah Salehi |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Physics
Condensed matter physics Spintronics General Physics and Astronomy 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Lattice constant Ferromagnetism Stoner criterion 0103 physical sciences Nano Density functional theory Half-metal 010306 general physics 0210 nano-technology Wurtzite crystal structure |
| Zdroj: | Physics Letters A. 381:2420-2425 |
| ISSN: | 0375-9601 |
| DOI: | 10.1016/j.physleta.2017.05.027 |
| Popis: | According to many applications of half-metals in the spintronics devices, we investigate half-metallic properties of KP compound in rock-salt (RS), zinc-blende (ZB), cesium chloride (CsCl) and wurtzite (WZ) structural phases by using density functional theory. Results indicate that KP compound is half-metal in RS, ZB and WZ structures, while in CsCl structure, due to small lattice constant and failure of Stoner criterion, KP compound doesn't have any magnetic properties. Half-metallic gap values obtained are 0.47, 0.95 and 0.91 eV for RS, ZB, WZ structures, respectively. Although KP compound in CsCl structure is more stable than RS structure energetically, but from dynamical point of view only RS structure is stable and other structures are unstable. Calculations corresponding to (001) surface of RS structure demonstrate the conservation of bulk half-metallic properties in this crystallographic direction. So nano-layers of KP compound in RS structure might be an appropriate candidate for application in near future spintronics devices. |
| Databáze: | OpenAIRE |
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