First-principles study of the structural, electronic, magnetic and elastic properties of La x Gd 1-x N alloys
| Autor: | M. Ghezali, B. Mahfoud |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
010302 applied physics
Bulk modulus Materials science Magnetic moment Condensed matter physics Materials Science (miscellaneous) Plane wave Young's modulus 02 engineering and technology 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Electronic Optical and Magnetic Materials Shear modulus Condensed Matter::Materials Science symbols.namesake Lattice constant 0103 physical sciences Materials Chemistry symbols Density of states 0210 nano-technology Anisotropy |
| Zdroj: | Computational Condensed Matter. 14:67-73 |
| ISSN: | 2352-2143 |
| DOI: | 10.1016/j.cocom.2018.01.003 |
| Popis: | Using the plane wave version of the full potential linear muffin-tin orbital (FPLMTO) method with the LSDA+U approach, which enables an accurate treatment of the interstitial regions, the structural, electronic, elastic, magnetic and optical properties of LaxGd1-xN ternary alloys for 0 ≤ x ≤ 1 are investigated. The lattice constant, bulk modulus, electronic band structures, density of state, magnetic moment and elastic properties such as the anisotropic factor, shear modulus, Young modulus and Poisson's ratio are calculated and discussed for (x = 0.25, 0.5 and 0.75). Our results agree well with the available data in literature. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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