A detailed theoretical study of magnetic behavior of iron along the bcc fcc (Bain's) transformation paths at various atomic volumes is presented. The total energies are calculated by spin polarized full potential LAPW method and are displayed in contour plots as functions of tetragonal distortion c/a and volume; borderlines between various magnetic phases are shown. Stability of tetragonal magnetic phases of fl Fe is discussed. The calculated phase boundaries are used to predict the lattice parameters and magnetic states of iron overlayers on various (001) substrates
For alloys between Fe and Co, their magnetic properties determine their structure. From the occupati...
Using first-principles calculations, we demonstrate that an Fe monolayer can assume very different m...
The present thesis discusses two modelling endeavours that serve to provide insights into both the m...
A detailed theoretical study of magnetic behavior of iron along the bcc-fcc (Bain’s) transformation ...
In this paper, we study the electronic structure and magnetic characteristics at ground state using ...
We apply a full-potential first-principles method to investigate the electronic-structure and elasti...
National Natural Science Foundation of China [10774124]The electronic and the magnetic properties of...
We have implemented non-collinear GGA and a generalized Blochs theorem to simulate unconmensurate sp...
Graduation date: 1992Total energy calculations based on density functional theory are generally a go...
The bcc-hcp and bcc-fcc transformations in iron are studied ab initio by following a constant-volume...
The electronic structure and magnetic properties of 1ML of iron on Cu(001) have been calculated usin...
The development of interatomic potentials for magnetic transition metals, and particularly for iron,...
A new analytic bond-order potential for iron is presented that has been fitted to experimental data ...
We have implemented non-collinear GGA and a generalized Bloch's theorem to simulate unconmensurate s...
We have used the symmetrized fall-potential linearized augmented plane wave method for sIab geometry...
For alloys between Fe and Co, their magnetic properties determine their structure. From the occupati...
Using first-principles calculations, we demonstrate that an Fe monolayer can assume very different m...
The present thesis discusses two modelling endeavours that serve to provide insights into both the m...
A detailed theoretical study of magnetic behavior of iron along the bcc-fcc (Bain’s) transformation ...
In this paper, we study the electronic structure and magnetic characteristics at ground state using ...
We apply a full-potential first-principles method to investigate the electronic-structure and elasti...
National Natural Science Foundation of China [10774124]The electronic and the magnetic properties of...
We have implemented non-collinear GGA and a generalized Blochs theorem to simulate unconmensurate sp...
Graduation date: 1992Total energy calculations based on density functional theory are generally a go...
The bcc-hcp and bcc-fcc transformations in iron are studied ab initio by following a constant-volume...
The electronic structure and magnetic properties of 1ML of iron on Cu(001) have been calculated usin...
The development of interatomic potentials for magnetic transition metals, and particularly for iron,...
A new analytic bond-order potential for iron is presented that has been fitted to experimental data ...
We have implemented non-collinear GGA and a generalized Bloch's theorem to simulate unconmensurate s...
We have used the symmetrized fall-potential linearized augmented plane wave method for sIab geometry...
For alloys between Fe and Co, their magnetic properties determine their structure. From the occupati...
Using first-principles calculations, we demonstrate that an Fe monolayer can assume very different m...
The present thesis discusses two modelling endeavours that serve to provide insights into both the m...