First principles calculation of structural and magnetic properties for Fe monolayers and bilayers on W(110)
X. Qian, W. Hübner
Abstract
Structure optimizations were performed for 1 and 2 monolayers (ML) of Fe on a 5 ML W(110) substrate employing the all-electron full-potential linearized augmented plane-wave (FP-LAPW) method. The magnetic moments were also obtained for the converged and optimized structures. We find significant contractions ( 10 %) for both the Fe-W and the neighboring Fe-Fe interlayer spacings compared to the corresponding bulk W-W and Fe-Fe interlayer spacings. Compared to the Fe bcc bulk moment of 2.2 μB, the magnetic moment for the surface layer of Fe is enhanced (i) by 15% to 2.54 μB for 1 ML Fe/5 ML W(110), and (ii) by 29% to 2.84 μB for 2 ML Fe/5 ML W(110). The inner Fe layer for 2 ML Fe/5 ML W(110) has a bulk-like moment of 2.3 μB. These results agree well with previous experimental data.
Create a lesson
Related papers
Temperature dependence of the charge density from first principles: application to the (222) forbidden reflection in silicon
Jean Paul Nery, Raveena Gupta, Olle Hellman et al.
Coupled anisotropic weak topological states and Floquet mixed-parity altermagnetism in two-dimensional Su-Schrieffer-Heeger models
Kunyuan Feng, Xibin Liu, Chenchen Liu et al.
Grain Boundary Phase Transitions Enable Diffusionless Climb of Disconnections
Md Sharier Nazim, Giacomo Po, Nikhil Chandra Admal
3D Cloud Component Analysis of Atomic Structures
Pai Li
Benchmarking of Fast and Interpretable UF Machine Learning Potentials
Pawan Prakash, Sam Dong, Richard G. Hennig
Grain-Boundary Premelting in High-Entropy Transition Metal Carbides
Marium M. Mou, Caleb Schenck, Samuel E. Daigle et al.