Accounting for spin fluctuations beyond local spin density approximation in the density functional theory
نویسندگان
چکیده
منابع مشابه
Accounting for spin fluctuations beyond local spin density approximation in the density functional theory
We present a method to correct the magnetic properties of itinerant systems in the local-spin-density approximation (LSDA), and we apply it to the ferromagnetic-paramagnetic transition under pressure in a typical itinerant system Ni3Al. We obtain a scaling of the critical fluctuations as a function of pressure equivalent to the one obtained within Moryia’s theory. Moreover, we show that in this...
متن کاملTransverse spin-gradient functional for noncollinear spin-density-functional theory.
We present a novel functional for spin-density-functional theory aiming at the description of noncollinear magnetic structures. The construction of the functional employs the spin-spiral-wave state of the uniform electron gas as reference system. We show that the functional depends on transverse gradients of the spin magnetization; i.e., in contrast with the widely used local spin density appro...
متن کاملSpin gaps and spin-flip energies in density-functional theory
K. Capelle,1,2 G. Vignale,3 and C. A. Ullrich3 1Centro de Ciências Naturais e Humanas, Universidade Federal do ABC (UFABC), Santo André 09210-170, SP, Brazil 2Instituto de Física de São Carlos, Universidade de São Paulo, São Carlos 13560-970, SP, Brazil 3Department of Physics and Astronomy, University of Missouri–Columbia, Columbia, Missouri 65211, USA Received 9 November 2009; revised manuscri...
متن کاملComparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory
S. Sharma,1,2,* S. Pittalis,2 S. Kurth,2 S. Shallcross,3 J. K. Dewhurst,4 and E. K. U. Gross2 1Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, D-14195 Berlin, Germany 2Institut für Theoretische Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany 3Department of Physics, Technical University of Denmark, Building 307, DK-2800 Kgs. Lyngby 4School of Chemistry, ...
متن کاملSpin–spin coupling tensors by density-functional linear response theory
Density-functional theory ~DFT! calculations of indirect nuclear magnetic resonance spin–spin coupling tensors J, with the anisotropic but symmetric parts being the particular concern, are carried out for a series of molecules with the linear response ~LR! method. For the first time, the anisotropic components of J are reported for a hybrid functional. Spin–spin tensors calculated using the loc...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review B
سال: 2012
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.86.064437