ar X iv : 0 80 8 . 17 06 v 1 [ co nd - m at . st r - el ] 12 A ug 2 00 8 Anisotropy and Magnetism in the LSDA + U Method

نویسندگان

  • Warren E. Pickett
  • Klaus Koepernik
چکیده

Consequences of anisotropy (variation of orbital occupation) and magnetism, and their coupling, are analyzed for LSDA+U functionals, both the commonly used ones as well as less commonly applied functionals. After reviewing and extending some earlier observations for an isotropic interaction, the anisotropies are examined more fully and related to use with the local density (LDA) or local spin density (LSDA) approximations. The total energies of all possible integer configurations of an open f shell are presented for three functionals, where some differences are found to be dramatic. Differences in how the commonly used “around mean field” (AMF) and “fully localized limit” (FLL) functionals perform are traced to such differences. The LSDA+U interaction term, applied self-consistently, usually enhances spin magnetic moments and orbital polarization, and the double-counting terms of both functionals provide an opposing, moderating tendency (“suppressing the magnetic moment”). The AMF double counting term gives magnetic states a significantly larger energy penalty than does the FLL counterpart.

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

ar X iv : 0 80 8 . 12 17 v 1 [ m at h . M G ] 8 A ug 2 00 8 A SHORT PROOF OF THE TWELVE POINTS THEOREM

We present a short elementary proof of the following Twelve Points Theorem: Let M be a convex polygon with vertices at the lattice points, containing a single lattice point in its interior. Denote by m (resp. m) the number of lattice points in the boundary of M (resp. in the boundary of the dual polygon). Then

متن کامل

ar X iv : 0 80 3 . 27 76 v 1 [ co nd - m at . s up r - co n ] 1 9 M ar 2 00 8 Negative conductance in driven Josephson junctions ∗

We investigate an optimal regime of negative-valued conductance, emerging in a resistively and capacitively shunted Josephson junction, which is driven simultaneously by both, a time-periodic (ac) and a constant (dc) current. We analyze the current-voltage characteristics in the regime of absolute negative conductance. We additionally explore the stability of the negative response with respect ...

متن کامل

ar X iv : 0 80 8 . 27 24 v 1 [ m at h - ph ] 2 0 A ug 2 00 8 Bosons in Rapid Rotation ∗

Some recent progress in the mathematical physics of rapidly rotating, dilute Bose gases in anharmonic traps is reviewed.

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2008