This chapter gives an outline of density-functional theory (DFT) and its applications in the field of magnetism in the solid state. The basics of non-spin-polarized DFT and vector-spin DFT are presented. Successes and limitations of different approximations to the exchange-correlation functional, ...
The magnetic properties of the Gd12O18 cluster cut from the bulk Gd2O3 crystal are investigated using the spin-polarized density functional theory within the broken-symmetry approach. Our work reveals that in the ground state of the cluster the antiferromagnetic coupling between adjacent Gd (4f7...
density-functional investigation of magnetism in -pu {4,5}$ edges of the U atoms in a\nUAs/Co multilayer and in an $\\alpha$-U film are calculated within the framework\nof the density-functional theory in combination with the local-spin-density\napproximation (LSDA), the ... P Sderlin...
Chapter 1: What is Density Functional Theory?1.1 How To Approach This Book.1.2 Examples of ...
Chapter 1: What is Density Functional Theory? 1.1 How To Approach This Book. 1.2 Examples of DFT in Action. 1.3 The Schrödinger Equation. 1.4 Density Functional Theory - From Wavefunctions to Electron Density. 1.5 The Exchange-Correlation Functional. ...
Finally, the magnetic behavior of closely related oxo-bridged diferric and hydroxo-bridged diferrous complexes containingMe3TACNcapping ligands has been explained in light of the results presented in this work. 展开 关键词: Antiferromagnetism Proteins Density functional theory Electronic structure ...
We use density functional theory (DFT) calculations to investigate the electronic structures of Zr-, Th-, and U-MOFs, including their electronic band structures and, where appropriate, their magnetic properties. We employ various DFT methods including DFT + U, collinear spin-polarization, spin–...
Magnetism and semiconducting are certainly two desirable functional properties for a single 2D material. In line with this goal, here we report a density functional theory (DFT) study of bulk and single-layer magnetic semiconductor CrPS_4. We find that the ground-state magnetic structure of bulk...
Using density-functional theory, we investigate the electronic, magnetic, and hyperfine-interaction properties of the 112-type iron-pnictide compoundEuFeAs2, which is isostructural to the high-temperature iron-based superconductorCa1−xLaxFeAs2. We show that the band structure ofEuFeAs2is similar...
The structures and properties of 13-atom silver and copper bimetallic clusters are systematically investigated by density functional theory (DFT) in the theoretical frame of the generalised gradient approximation (GGA) exchange-collection function. Optical absorption, Raman spectra, vibrational spectra, as...