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Magnetic Properties and Relaxation of Vanadium Monolayer on Pd(001) Surface
Kalpana K. Landge,Beata Bialek,Jae Il Lee 한국자기학회 2010 Journal of Magnetics Vol.15 No.2
We investigated the magnetism of vanadium monolayers on a Pd(001) surface. The electronic structure and the magnetic properties of the V/Pd(001) system were determined with the use of the full-potential linearized augmented plane-wave method within the general gradient approximation. Three magnetic configurations were studied: non-, ferro-, and antiferromagnetic. From the total energy calculations, we found that the V/Pd(001) system is the most stable in the antiferromagnetic configuration. The importance of relaxation on the magnetic properties of the systems was also studied. It was found that the Pd(001) surface covered with a V monolayer undergoes considerable relaxation in which the spacing between Pd layers increases in all three magnetic configurations. Contrary to the Pd interlayer spacing, the distance between the V overlayer and the topmost Pd layer is reduced. The interlayer spacing between the V overlayer and the Pd surface layer is the largest for the antiferromagnetic configuration. In the relaxed antiferromagnetic structure, the magnitude of the calculated magnetic moments on the V atoms was 1.31 μB. The presence of the vanadium monolayer does not affect the paramagnetic properties of the Pd(001) surface.
Kalpana K. Landge,Beata Bialek,Jae Il Lee(이재일) 한국자기학회 2009 韓國磁氣學會誌 Vol.19 No.3
We examine the effect of U term (U = 3 eV) describing the Coulomb interactions between electrons on the results of electronic band structure calculations carried out for bcc Fe bulk, monolayer, and chain. We investigated the properties of the three Fe structures by using the all-electron total-energy full-potential linearized augmented plane wave method. The U term was included in the exchange - correlation functionals constructed on the basis of local density approximation (LDA) and general gradient approximation (GGA). We found that in the case of bcc Fe bulk structure inclusion of the U term leads to the overestimated values of magnetic moment on Fe atom. The values of magnetic moment calculated for Fe in monolayer and chain are in accordance with calculations in which the U term was not included. In general, for each system the calculated values of magnetic moment on Fe sites were larger when the U term was incorporated in the energy functional. In Fe bulk, the value of magnetic moment 2.54 μ<SUB>B</SUB> for LDA+U larger than 2.25 μ<SUB>B</SUB> for LDA.
Beata Bialek,Kalpana K. Landge,이재일(Jae Il Lee) 한국자기학회 2009 韓國磁氣學會誌 Vol.19 No.5
The effect of periodic vacancies to the magnetism of the Fe monolayer was investigated by calculating the electronic structures using the full-potential linearized augmented plane wave method within the GGA approximation. We considered four types of vacancies, point defect, I type, + type, and H type which are consisted of one, three, five and seven vacant sites, respectively. We found that the Fe atoms nearest to the vacancy have the largest magnetic moment in each system, and the value of magnetic moment of the atom was increased as the number of vacancy site is increased. The value of the largest magnetic moment in the systems of point defect, I type, + type, and H type are 3.08, 3.09, 3.15, and 3.30 bohr magnetons, respectively.