Electronic Structure of Samarium Monopnictides and Monochalcogenides

Abstract

The electronic structures of SmX (X=N, P, As, Sb, Bi, O, S, Se, Te, Po)compounds are calculated using the self-interaction corrected local-spin density approximation. The Sm ion is described with either five or six localized $f$-electrons while the remaining electrons form bands, and the total energies of these scenarios are compared. With five localized $f$-electrons a narrow $f$-band is formed in the vicinity of the Fermi level leading to an effective intermediate valence. This scenario is the ground state of all the pnictides as well as SmO. With six localized $f$-electrons, the chalcogenides are semiconductors, which is the ground state of SmS, SmSe and SmTe. Under compression the Sm chalcogenides undergo first order transitions with destabilization of the $f$ states into the intermediate valence state, the bonding properties of which are well reproduced by the present theory.

13 pages, 7 figures

References in corpus (4)

• Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach
• Correlated metals and the LDA+U method
• The Electronic Structure of Europium Chalcogenides and Pnictides
• Phonon anomalies at the valence transition of SmS : An inelasticX-ray scattering study under pressure

Cited by in corpus (12)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
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• Rare-earth mononitrides
• Many-Body Electronic Structure of Americium metal
• Electronic structure of rare-earth impurities in GaAs and GaN
• Rare Earth Monopnictides and Monochalcogenides from First Principles: Towards an Electronic Phase Diagram of Strongly Correlated Materials
• Topological properties and the dynamical crossover from mixed-valence to Kondo-lattice behavior in golden phase of SmS
• Magnetism and electronic structure calculation of SmN
• Behavior of gapped and ungapped Dirac cones in an antiferromagnetic topological metal, SmBi
• First-principles method justifying the Dieke diagram and beyond
• Interplay of Valence and Semimetal-to-Insulator Transitions in SmS
• Pressure induced electronic transitions in Samarium monochalcogenides