含3d杂质六方碳化钨WC电子性质的第一性原理计算
Electronic properties of hexagonal tungsten monocarbide WC with 3d impurities from first-principles calculations
摘要：
采用第一性原理FLAPW-GGA方法计算了全三维金属掺杂六方WC的结构、电子、结合力和磁性。对名义成分为W_（0.875）M_（0.125）C（其中M = Sc，Ti，.）的三元固溶体的晶格参数、态密度、结合能和形成能进行了优化计算和分析。Ni、Cu）。此外，这些固溶体的磁性已被检查，并已建立磁化为W0.875Co0.125C。
英文摘要：
First principles FLAPW- GGA calculations have been performed to predict the structural, electronic, cohesive and magnetic properties for hexagonal 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.
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