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Phase stability of BaCo1−yFeyO3−δ by first principles calculations

✍ Scribed by M. Yoshiya; C.A.J. Fisher; Y. Iwamoto; M. Asanuma; J. Ishii; K. Yabuta

Book ID
108271968
Publisher
Elsevier Science
Year
2004
Tongue
English
Weight
329 KB
Volume
172
Category
Article
ISSN
0167-2738

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The phase stability and elastic properties of Re-B system were systematically investigated by use of the density functional theory. The formation enthalpies are negative for Re(3)B, Re(7)B(3), Re(2)B, ReB, Re(2)B(3), and ReB(2), indicating that they are thermodynamically stable. Re(7)B(3), Re(2)B, R