First‐Principles Calculation of Elastic Properties in LixZn1−xO:Nd3+ Mechanoluminescence Material
Soichiro Kawana,
Kenji Hirata,
Yuki Fujio
et al.
Abstract:In this study, the elastic properties of the newly discovered mechanoluminescence (ML) material LixZn1−xO:Nd3+ are investigated by first‐principles calculations. The elastic properties such as Young's modulus, bulk modulus, and shear modulus are calculated from the elastic tensor. As a result of investigating the phase stability of LixZn1−xO:Nd3+, it indicates that the wurtzite ZnO phase is stable in the Li additive range of 0 ≤ x ≤ 0.44, and an excess addition caused a structural transition to the h‐BN struct… Show more
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