نتایج جستجو برای: روش lda u
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Recently, α-RuCl3 has attracted much attention as a possible material to realize the honeycomb Kitaev model of a quantum-spin-liquid state. Although the magnetic properties of α-RuCl3 have been extensively studied, its electronic structure, which is strongly related to its Kitaev physics, is poorly understood. Here, the electronic structure of α-RuCl3 was investigated by photoemission (PE) and ...
Optical properties of the isoelectronic compounds LaCoO3 and HoCoO3 has been experimentally and theoretically investigated. We’ve measured the real ε1(ω) and imaginary ε2(ω) parts of the dielectric function, reflectance R(ω) and optical conductivity at room temperature. The shift of the most pronounced spectral features to the high energy region on 0.3 eV associated with larger distortions due ...
In this paper, we present counterarguments against the direct LDA algorithm (D-LDA), which was previously claimed to be equivalent to Linear Discriminant Analysis (LDA). We show from Bayesian decision theory that D-LDA is actually a special case of LDA by directly taking the linear space of class means as the LDA solution. The pooled covariance estimate is completely ignored. Furthermore, we de...
With a series of local-density approximation plus Hubbard U calculations, we have demonstrated that for lanthanum cobaltite LaCoO3 , the electric field gradient at the cobalt nucleus can be used as a fingerprint to identify the spin state of the cobalt ion. Therefore, in principle, the spin state of the cobalt ion can be unambiguously determined from nuclear magnetic resonance spectra. Our calc...
We present a new approach to the evaluation of the on-site repulsion energy U for use in the LDA+U method of Anisimov and collaborators. Our objectives are to make the method more firmly based, to concentrate primarily on ground state properties rather than spectra, and to test the method in cases where only modest changes in orbital occupations are expected, as well as for highly correlated ma...
The electronic structure of ErGa3 and its isostructural compounds with Tm, Yb, and Lu are investigated with a highly accurate band structure scheme in LDA and GGA and warped muffin-tin approximation. In contrast to other investigations, the 4f electrons of the constituent Re are also treated as part of the valence bands. The position of the corresponding 4f bands relative to the Fermi energy EF...
نیمهفلزات مواد فرومغناطیسی هستند که در یک جهت اسپینی مانند فلز و در جهت اسپینی دیگر مانند نیمههای رفتار میکنند. از جمله موادی که خاصیت نیمهفلزی برای آنها با استفاده از محاسبات پیشبینی میشود، آلیاژهای هویسلر میباشند. یازده آلیاژ هویسلرکامل با ترکیب co2yz که y:ti,v,mn,fe و z:si,sn,ga میباشند انتخاب شده و محاسبات ممان مغناطیسی، چگالی حالتها و ساختارنواری برپایه نظریه تابعی چگالی با استفا...
We find, using a local density approximation +Hubbard U method, that oxygen vacancies tend to cluster in a linear way in SrTiO(3), a prototypical perovskite oxide, accompanied by strong electron localization at the 3d state of the nearby Ti transition metal ion. The vacancy clustering and the associated electron localization lead to a profound impact on materials properties, e.g., the reduction...
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