Ab initio prediction of magnetically dead layers in freestanding $\gamma$-Ce(111)

Abstract

It is well known that the surface of nonmagnetic $\alpha$-Ce is magnetically ordered, i.e., $\gamma$-like. One then might conjecture, in agreement with previous theoretical predictions, that the $\gamma$-Ce may also exhibit at its surfaces even more strongly enhanced $\gamma$-like magnetic ordering. Nonetheless, our result shows that the (111)-surfaces of magnetic $\gamma$-Ce are neither spin nor orbitally polarized, i.e., $\alpha$-like. Therefore, we predict, in contrast to the nonmagnetic $\alpha$-phase which tends to produce magnetically ordered $\gamma$-like thin layers at its free surfaces, the magnetic $\gamma$-phase has a tendency to form $\alpha$-like dead layers. This study, which explains the suppressed (promoted) surface magnetic moments of $\gamma$-Ce ($\alpha$-Ce), shows that how nanoscale can reverse physical properties by going from bulk to the surface in isostructural $\alpha$- and $\gamma$-phases of cerium. We predict using our freestanding surface results that a typical unreactive and non-diffusive substrate can dramatically influence the magnetic surface of cerium thin films in contrast to most of the uncorrelated thin films and strongly correlated transition metals. Our result implies that magnetic surface moments of $\alpha$-Ce(111) can be suddenly disappeared by increasing lattice mismatch at the interface of a typical unreactive and non-diffusive substrate with cerium overlayers.

arXiv comment6 pages, 3 figures, 1 table

References in corpus (12)

• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach
• First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory
• The alpha-gamma transition of Cerium is entropy-driven
• The alpha to gamma transition in Ce: a theoretical view from optical spectroscopy
• Thermodynamic and spectral properties of compressed Ce calculated by the merger of the local density approximation and dynamical mean field theory
• Infrared and optical spectroscopy of alpha and gamma-phase Ce
• Electronic structure and electric-field gradients analysis in $CeI{n}_3$
• Heat capacity studies of Ce and Rh site substitution in the heavy fermion antiferromagnet CeRhIn_5;: Short-range magnetic interactions and non-Fermi-liquid behavior
• Intra- site 4f-5d electronic correlations in the quadrupolar model of the gamma-alpha phase transition in Ce
• Quantum Size Effects in Pb/Si(111) Thin Films from Density Functional Calculations

Cited by in corpus (1)

• Theoretical study of $\alpha$-U/W(110) thin films from density functional theory calculations: Structural, magnetic and electronic properties