摘要: New calculations for vanadium dioxide, one of the most controversially discussed materials decades, reveal that band theory as based on density functional is well capable correctly describing electronic and magnetic properties metallic both insulating M(1) M(2) phases. Considerable progress in understanding physics VO(2) achieved by use recently developed hybrid functionals, which include part electron-electron interaction exactly thereby improve weaknesses semilocal exchange functionals provided local generalized gradient approximations. Much better agreement with photoemission data compared to previous found a consistent description rutile-type early transition-metal dioxides achieved.
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128.84.21.199参考文章(35)
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