First- principle calculations of magnetic interactions in correlated systems
نویسندگان
چکیده
We present a novel approach to calculate the effective exchange interaction parameters based on the realistic electronic structure of correlated magnetic crystals in local approach with the frequency dependent self energy. The analog of “local force theorem” in the density functional theory is proven for highly correlated systems. The expressions for effective exchange parameters, DzialoshinskiiMoriya interaction, and magnetic anisotropy are derived. The first-principle calculations of magnetic excitation spectrum for ferromagnetic iron, with the local correlation effects from the numerically exact QMCscheme is presented. Typeset using REVTEX 1
منابع مشابه
Electronic transport in Si and Au monoatomic chains considering strongly correlation effect, a first principle study
We have investigated structure and electronic properties of Au and Si liner chains using the firstprinciplesplane wave pseudopotential method. The transport properties and conductance of these twoliner chains are studied using Landauer approaches based on density functional theory (DFT). Weobtain density of states and band gap using Kohn-Sham and Wannier functions as well as quantumconductivity...
متن کاملFirst Principle Study of MC (M= Al, Ga, and In) at Equilibrium and under Negative Stress
The electronic and magnetic properties of the hypothetical compounds of MC (M=Al, Ga and In) are investigated by using first-principle calculations and pseudopotential plane wave self-consistent field method based on density functional theory. In order to find the most stable phase of MC (M=Al, Ga and In), we study them in zinc-blende (ZB), rocksalt (RS), wurtzite and NiAs crystal structures. W...
متن کاملبرهمکنشهای فوق ریز در بلور USb2
The hyperfine interactions at the uranium site in the antiferromagnetic USb2 compound were calculated within the density functional theory (DFT) employing the augmented plane wave plus local orbital (APW+lo) method. We investigated the dependence of the nuclear quadruple interactions on the magnetic structure in USb2 compound. The investigation were performed applying the so called “band corr...
متن کاملاثرات بس ذره‌ای در مایعات الکترونی ابعاد کم
This review article is about the role of electron-electron interactions in low dimensional systems and its transport properties in nano-structures. It begins with a review of the pair-distribution function theory of electron liquid systems taking into account the electron-electron interactions. We extend the theory for highly correlated system such two- and one-dimensional electron liquids. We...
متن کاملA model for the "Fuzzy TOPSIS" based on Zadde's extension principle
The TOPSIS process is one of the most comprehensive systems designed for decision making with multiple criteria, since this technique enables formulation of the problem as decision matrix, as well as the possibility of considering different quantitative and qualitative criteria in the problem. Fuzzy TOPSIS methods have been introduced to make fundamental decisions that make decisions decisions ...
متن کاملذخیره 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 1999