Journal
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
Volume 89, Issue 9, Pages -Publisher
PHYSICAL SOC JAPAN
DOI: 10.7566/JPSJ.89.093705
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Funding
- MEXT as Program for Promoting Researches on the Supercomputer Fugaku (DPMSD)
- ESICMM Grant [JPMXP0112101004]
- CREST-JST Grant [JPMJCR18J1]
- JSPSKAKENHI Grant [17K04978]
- CSRN in Osaka University
- K computer, RIKEN [hp190169]
- Grants-in-Aid for Scientific Research [17K04978] Funding Source: KAKEN
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We present first-principles phonon calculations for ferromagnetic and paramagnetic (disordered local moment) states in B2-type (FeCo, MnNi) and L1(0)-type (CoPt, FePt, FePd) materials. The calculations show a clear relationship between the degree of the phonon softening due to magnetic disordering and crystal symmetry. We discuss the mechanism of the phonon softening by introducing a concept, exchange ligand field. Randomness in the exchange ligand field induces the broadening of density of states in paramagnetic states, as a result; a significant difference in electronic structures between both magnetic states in high symmetric materials causes the phonon softening.
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