56 research outputs found
Pressure-induced Phonon Softenings and the Structural and Magnetic Transitions in CrO
To investigate the pressure-induced structural transitions of chromium
dioxide (CrO), phonon dispersions and total energy band structures are
calculated as a function of pressure. The first structural transition has been
confirmed at P 10 GPa from the ground state tetragonal CrO
(t-CrO) of rutile type to orthorhombic CrO (o-CrO) of
CaCl type. The half-metallic property is found to be preserved in
o-CrO. The softening of Raman-active B phonon mode, which is
responsible for this structural transition, is demonstrated. The second
structural transition is found to occur for P 61.1 GPa from ferromagnetic
(FM) o-CrO to nonmagnetic (NM) monoclinic CrO (m-CrO) of
MoO type, which is related to the softening mode at {\bf q} =
R(1/2,0,1/2). The third structural transition has been newly identified at P=
88.8 GPa from m-CrO to cubic CrO of CaF type that is a FM
insulator
Correlation Assisted Phonon Softenings and the Mott-Peierls Transition in VO
To explore the driving mechanisms of the metal-insulator transition (MIT) and
the structural transition in VO2, we have investigated phonon dispersions of
rutile VO2 (R-VO2) in the DFT and the DFT+U (U : Coulomb correlation) band
calculations. We have found that the phonon softening instabilities occur in
both cases, but the softened phonon mode only in the DFT+U describes properly
both the MIT and the structural transition from R-VO2 to monoclinic VO2
(M1-VO2). This feature demonstrates that the Coulomb correlation effect plays
an essential role of assisting the Peierls transition in R-VO2. We have also
found from the phonon dispersion of M1-VO2 that M1 structure becomes unstable
under high pressure. We have predicted a new phase of VO2 at high pressure that
has a monoclinic CaCl2-type structure with metallic nature
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