S 91 Suetin, D. V. Electronic properties of the hexagonal tungsten monocarbide(h-WC) with 3d impurities from first-principles calculations / D. V. Suetin, I. R. Shein, A. L. Ivanovskii // Physica B. - 2009. - Vol. 404. - P. 1887-1891 : il. - Bibliogr. : p. 1891 (24 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): КАРБИД ВОЛЬФРАМА -- РАСЧЕТЫ ПЕРВОПРИНЦИПНЫЕ -- СВОЙСТВА ЭЛЕКТРОННЫЕ -- СВОЙСТВА СТРУКТУРНЫЕ -- СВОЙСТВА МАГНИТНЫЕ Аннотация: First-principles FLAPW-GGA calculations have been performed to predict the structural, electronic, cohesive and magnetic properties for hexagonal tungsten monocarbide (h-WC) doped with all 3d metals.The optimized lattice parameters, density of states, cohesive and formation energies have been obtained and analyzed for ternary solid solutions with nominal compositions W0.875M0.125C (where M = Sc, Ti ...Ni, Cu). In addition, the magnetic properties of these solid solutions have been examined, and magnetization has been established for W0.875Co0.125C Полный текст |