Chemical bonding in equiatomic cerium intermetallics – The case of CeMgSn, CePdSn, and CeMgPb

Matar, Samir F.; Pöttgen, Rainer

doi:10.1016/j.solidstatesciences.2015.07.008

Cited by 3 publications

(4 citation statements)

References 34 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…One also sees areas of strong localization around the Ce atoms. This is actually a known artifact because of the construction of the PAW pseudopotentials in which core electrons are included . For all other models, ELF shows a delocalized character of the electrons at the surface originating from Pd surface atoms.…”

Section: Computational Resultsmentioning

confidence: 97%

“…This is actually a known artifact due the construction of the PAW pseudopotentials in which core electrons are included. 71 For all other models, ELF shows a delocalized character of the electrons at the surface originating from Pd surface atoms. One also notices that the ELF isosurfaces around Si atoms significantly depart from a spherical distribution indicating chemical interactions with neighboring Pd atoms.…”

Section: Electronic Localization Function and Bader Charge Analysismentioning

confidence: 89%

See 1 more Smart Citation

Investigation of the (100) Surface of the Ce₃Pd₂₀Si₆ Intermetallic Cage Compound

et al. 2019

View full text Add to dashboard Cite

Intermetallic cage compounds have crystal structures characterized by three-dimensional frameworks of host atoms forming cages that may be filled with guest atoms. They can be considered as a class of complex metallic alloys (CMA), a broad family of crystalline materials having large or giant unit cells in which a cluster substructure exists.Their bulk physical properties have attracted interest in recent years, particularly as several of them are considered as promising thermoelectric materials. As a different type of CMAs, they may exhibit interesting surface properties which have not been explored until now. Here, we report a detailed investigation of the (100) surface of the Ce 3 Pd 20 Si 6 compound and describe its relationship with the three-dimensional cage framework. The study has been carried out using both experimental surface science methods under ultrahigh vacuum conditions and theoretical calculations based on the Density Functional Theory (DFT). After annealing at moderate temperatures, the surface exhibits two different types of terminations, one of them being a metastable (2x2) reconstruction. Annealing at higher temperatures leads to a single termination with a (1x1) structure. Twelve different surface models have been considered for DFT calculations. The surface phase diagram deduced from first principles calculations with the chemical potentials as variables provides insight into the relative stability of the different surface models. Combining experimental and theoretical results leads to the conclusion that the surface forms at corrugated planes of the bulk structure that preserve intact the Pd 12 Si 6 cages, with additional Pd surface atoms. It is concluded that despite this Pd-based cage compound being clearly metallic, covalent-like interactions between Pd and Si atoms on the host cage structure significantly influences its surface structure.

show abstract

Section: Computational Resultsmentioning

confidence: 97%

Section: Electronic Localization Function and Bader Charge Analysismentioning

confidence: 89%

Investigation of the (100) Surface of the Ce₃Pd₂₀Si₆ Intermetallic Cage Compound

et al. 2019

View full text Add to dashboard Cite

show abstract

“…Electronic structure calculations reveal that tin creates strong bonds with the surrounding Ce and Mg atoms forming tricapped trigonal prisms [Sn@Mg 4 Ce 5 ]. 43 Replacing La by Ce in the intermetallic phases REMgSn causes a 3.6% volume contraction for both intermetallic and corresponding hydride structures, caused by the smaller size of the Ce atoms as compared to the La atoms. Magnetic susceptibility and magnetization studies indicate a transition from antiferromagnetism in CeMgSn to ferromagnetism in CeMgSnH.…”

Section: Discussionmentioning

confidence: 99%

“…The dihydride CeMgSnH 2 can possibly be formed by filling all available Ce 3 Mg tetrahedral voids by H atoms. Electronic structure calculations reveal that tin creates strong bonds with the surrounding Ce and Mg atoms forming tricapped trigonal prisms [Sn@Mg 4 Ce 5 ] . Replacing La by Ce in the intermetallic phases REMgSn causes a 3.6% volume contraction for both intermetallic and corresponding hydride structures, caused by the smaller size of the Ce atoms as compared to the La atoms.…”

Section: Discussionmentioning

confidence: 99%

Crystal, Magnetic Structures, and Bonding Interactions in the TiNiSi-Type Hydride CeMgSnH: Experimental and Computational Studies

Yartys,

Akselrud,

Denys

et al. 2024

Chem. Mater.

Self Cite

View full text Add to dashboard Cite

Equiatomic cerium intermetallics CeXX′ with twopelements

Pöttgen

Chevalier

2015

Zeitschrift Für Naturforschung B

Self Cite

View full text Add to dashboard Cite

The equiatomic CeXX′ phases (X and X′ = elements of the 3 rd , 4 th , or 5 th main group) extend the large series of CeTX intermetallics (T = electron-rich transition metal). These phases crystallize with simple structure types, i.e. ZrNiAl, TiNiSi, CeScSi, α-ThSi 2 , AlB 2 , and GdSi 2 . In contrast to the CeTX intermetallics one observes pronounced solid solutions for the CeXX′ phases. The main influence on the magnetic ground states results from the absence of d electrons. All known CeXX′ phases show exclusively trivalent cerium and antiferro-or ferromagnetic ordering at low temperatures. The crystal chemical details and some structure-property relationships are reviewed.

show abstract

Chemical bonding in equiatomic cerium intermetallics – The case of CeMgSn, CePdSn, and CeMgPb

Cited by 3 publications

References 34 publications

Investigation of the (100) Surface of the Ce₃Pd₂₀Si₆ Intermetallic Cage Compound

Investigation of the (100) Surface of the Ce₃Pd₂₀Si₆ Intermetallic Cage Compound

Crystal, Magnetic Structures, and Bonding Interactions in the TiNiSi-Type Hydride CeMgSnH: Experimental and Computational Studies

Equiatomic cerium intermetallics CeXX′ with twopelements

Contact Info

Product

Resources

About

Chemical bonding in equiatomic cerium intermetallics – The case of CeMgSn, CePdSn, and CeMgPb

Cited by 3 publications

References 34 publications

Investigation of the (100) Surface of the Ce3Pd20Si6 Intermetallic Cage Compound

Investigation of the (100) Surface of the Ce3Pd20Si6 Intermetallic Cage Compound

Crystal, Magnetic Structures, and Bonding Interactions in the TiNiSi-Type Hydride CeMgSnH: Experimental and Computational Studies

Equiatomic cerium intermetallics CeXX′ with twopelements

Contact Info

Product

Resources

About

Investigation of the (100) Surface of the Ce₃Pd₂₀Si₆ Intermetallic Cage Compound

Investigation of the (100) Surface of the Ce₃Pd₂₀Si₆ Intermetallic Cage Compound