Systematic, multisite short-range-order corrections to the electronic structure of disordered alloys from first principles: The KKR nonlocal CPA from the dynamical cluster approximation

作     者：D. A. Biava Subhradip Ghosh D. D. Johnson W. A. Shelton A. V. Smirnov 

作者机构：Department of Physics University of Illinois Urbana-Champaign 1110 W. Green Street Urbana Illinois 61801 USA Frederick Seitz Materials Research Laboratory University of Illinois Urbana-Champaign 104 S. Goodwin Avenue Urbana Illinois 61801 USA Materials Science & Engineering University of Illinois Urbana-Champaign 1304 W. Green Street Urbana Illinois 61801 USA Department of Physics Indian Institute of Technology Guwahati Assam-781039 India Computer Science and Mathematics Oak Ridge National Laboratory Oak Ridge Tennessee 37831 USA 

出 版 物：《Physical Review B》 (Phys. Rev. B Condens. Matter Mater. Phys.)

年 卷 期：2005年第72卷第11期

页      面：113105-113105页

核心收录：

学科分类：0808[工学-电气工程] 0809[工学-电子科学与技术（可授工学、理学学位）] 07[理学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 

摘      要：Although the Korringa-Kohn-Rostoker coherent-potential approximation (KKR-CPA) is used widely to configurationally average and get electronic structures and energies of disordered alloys, a single-site CPA misses local environment effects, including short-range order (SRO). A proposed nonlocal CPA (NLCPA) recovers translational invariance of the effective medium via k-space coarse graining from the dynamical cluster approximation (DCA), where corrections are systematic as cluster size increases. We implement a first-principles KKR-NLCPA/DCA and show the effects of environment, including SRO, on the electronic structures of fcc CuAu and bcc NiAl.