Chemical bond characteristics, thermal expansion property and compressibility of AR2O4 (A = Ca, Sr, Ba; R = rare earths)

摘要: Abstract Theoretical researches were performed on the CaFe 2 O 4 -type binary rare earth oxides AR (A = Ca, Sr, Ba; R = rare earths) by using chemical bond theory of dielectric description. The properties these crystals explored, and then thermal expansion property compressibility studied. theoretical values linear coefficient (LTEC) bulk modulus presented. calculations revealed that LTECs moduli do have relationship with ionic radii earths. In cases Sc Y, both LTEC are larger than lanthanide series. We attribute this to difference in electronic configuration between (Y) For SrY BaY crystals, agree well experimental ones.