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The lattice dynamics of rocksalt CdO is studied as a function of pressure using density‐functional linear‐response theory. The predicted static phase‐transition pressure from rocksalt (B1) to CsCl (B2) structures is 76.12 GPa. Analysis of the phonon calculations suggests that the pressure‐induced instabilities at p = 78.26 GPa of the transverse acoustic (TA) modes in a large portion of the Brillouin...
The electronic structure and magnetic behavior of hexagonal rare‐earth diboride RB2 are studied using ab initio density‐functional theory in the DFT + U approach. The effect of the spin–orbit coupling is also investigated and it is found to be a necessary requirement for the accurate description of the magnetic moment. In this paper, we study the magnetic phase stability of RB2 compounds; the band...
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