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Abstract:
The mechanical, electronic and thermal physical properties of A-type R2O3 (R=Y, La) under hydrostatic pressure are studied by first-principles calculations. The calculated band gap is 6.3 eV (5.9 eV) for Y2O3 (La2O3). Under hydrostatic pressure, both phases show anisotropic elasticity in different crystallographic directions. The isothermal bulk modulus of R2O3 decreases monotonically with the increasing of temperature from 300 K to 1500 K. The intrinsic ductile nature of both phases is confirmed by the obtained B/G ratio. The temperature dependence of linear TECs of La2O3 is stronger than that of Y2O3, and the linear TECs in [001] direction show larger values in both phases than those in [010] direction. At room temperature, the average linear TECs for Y2O3 and La2O3 are 8.40x10(-6) K-1 and 8.42x10(-6) K-1, respectively. Other thermal physical properties such as specific heats (C-V, and C-P), entropy (S), sound velocity and Debye temperature are also obtained.
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JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
ISSN: 0022-3697
Year: 2017
Volume: 103
Page: 49-58
2 . 2 0 7
JCR@2017
3 . 9 9 5
JCR@2020
ESI Discipline: PHYSICS;
ESI HC Threshold:120
JCR Journal Grade:3
CAS Journal Grade:4
Cited Count:
WoS CC Cited Count: 5
SCOPUS Cited Count: 7
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 4
Affiliated Colleges: