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|Title:||Effect of Electronic Correlations on the Spectral and Magnetic Properties of ZrZn2|
|Authors:||Skornyakov, S. L.|
Protsenko, V. S.
Anisimov, V. I.
Katanin, A. A.
|Publisher:||American Physical Society|
American Physical Society (APS)
|Citation:||Effect of Electronic Correlations on the Spectral and Magnetic Properties of ZrZn2 / S. L. Skornyakov, V. S. Protsenko, V. I. Anisimov et al. // Physical Review B. — 2020. — Vol. 102. — Iss. 8. — 085101.|
|Abstract:||We present results of a theoretical study of a prototypical weak ferromagnet ZrZn2. We use the density-functional theory (DFT)+dynamical mean-field theory (DMFT) method to study the electronic and local magnetic properties. The obtained DFT+DMFT electronic self-energies are Fermi-liquid-like, indicating a small effective mass enhancement of the Zr 4d states m∗/m∼1.1-1.3 accompanied by partly formed local moments within the electronic states of t2g symmetry. The effect of electronic interaction is shown to be essential for determining the correct topology of some of the Fermi surface sheets. To study in detail the pressure dependence of the Curie temperature TC and corresponding pressure-induced quantum phase transition, we consider an effective single-band model, constructed using the Zr 4d contribution to the total density of states. The model is studied within static and dynamic mean-field theory, as well as spin-fermion approach. We show that the spin-fermion approach yields the temperature dependence of susceptibility at ambient pressure and the pressure dependence TC(p), including the first-order quantum phase transition at p≈1.7 GPa, comparable well with the experimental data. © 2020 American Physical Society.|
MEAN FIELD THEORY
DYNAMIC MEAN FIELD THEORIES
DYNAMICAL MEAN-FIELD THEORY
FIRST-ORDER QUANTUM PHASE TRANSITION
LOCAL MAGNETIC PROPERTIES
QUANTUM PHASE TRANSITIONS
TOTAL DENSITY OF STATE
DENSITY FUNCTIONAL THEORY
|metadata.dc.description.sponsorship:||The DFT+DMFT calculations were supported by the Russian Science Foundation (Project 19-12-00012). The dynamical mean-field calculations of the one-band model were performed within the state assignment of Minobrnauki of Russia (theme Electron No. AAAA-A18-118020190098-5). The study of the one-band model within static mean-field theory and spin-fermion approach was supported by RFBR Grant No. 17-02-00942a. A.A.K. acknowledges V. Yu. Irkhin for discussions on the properties of weak magnets.|
|RSCF project card:||19-12-00012|
|Appears in Collections:||Научные публикации, проиндексированные в SCOPUS и WoS CC|
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