Premium
Anomalous High Temperature Structural Behavior of Potential Multifunctional Material SmCo 0.5 Cr 0.5 O 3
Author(s) -
Hreb Vasyl,
Shved Vira,
Buryy Oleh,
Pekinchak Olga,
Vasylechko Leonid
Publication year - 2020
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.202000044
Subject(s) - cobaltite , antiferromagnetism , materials science , atmospheric temperature range , ion , thermal expansion , crystal structure , crystallography , ground state , rietveld refinement , condensed matter physics , chemistry , atomic physics , physics , metallurgy , thermodynamics , organic chemistry
Crystal structure parameters of the mixed cobaltite–chromite SmCo 0.5 Cr 0.5 O 3 in the temperature range of 298–1173 K were derived from in situ high‐resolution X‐ray synchrotron powder diffraction data. Similar to the parent SmCoO 3 compound, SmCo 0.5 Cr 0.5 O 3 reveals anomalous thermal expansion reflected in abnormal temperature dependence of the unit cell dimensions and the selected interatomic distances and angles. These anomalies are associated with temperature induced changes of spin state of Co 3+ ions and coupled insulator‐metal transition. Observed decreasing behavior of the bandwidth W points on the increasing population of the exited spin states of Co 3+ ions in SmCo 0.5 Cr 0.5 O 3 with increasing temperature. First principle calculations revealed antiferromagnetic ground state of SmCo 0.5 Cr 0.5 O 3 as the most stable.