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B. I. Min

Publications and source records attributed to B. I. Min.

At least 55 records · Page 3Linked to original sources

Temperature-dependent Fermi surface evolution in heavy fermion CeIrIn5

In Cerium-based heavy electron materials, the 4f electron's magnetic moments bind to the itinerant quasiparticles to form composite heavy quasiparticles at low temperature. The volume of the Fermi surfacein the Brillouin zone incorporates the moments to produce a "large FS" due to the Luttinger theorem. When the 4f electrons are localized free moments, a "small FS" is induced since it contains only broad bands of conduction spd electrons. We have addressed theoretically the evolution of the heavy fermion FS as a function of temperature, using a first principles dynamical mean-field theory (DMFT) approach combined with density functional theory (DFT+DMFT). We focus on the archetypical heavy electrons in CeIrIn5, which is believed to be near a quantum critical point. Upon cooling, both the quantum oscillation frequencies and cyclotron masses show logarithmic scaling behavior (~ ln(T_0/T)) with different characteristic temperatures T_0 = 130 and 50 K, respectively. The resistivity coherence peak observed at T ~ 50 K is the result of the competition between the binding of incoherent 4f electrons to the spd conduction electrons at Fermi level and the formation of coherent 4f electrons.

cond-mat.str-el↗

Mott physics in $2p$ electron dioxygenyl magnet : O$_{2}$$M$F$_{6}$ ($M$=Sb, Pt)

We have investigated electronic structures and magnetic properties of O$_{2}$$M$F$_{6}$ ($M$=Sb, Pt), which are composed of two building blocks of strongly correlated electrons: O$_{2}^{+}$ dioxygenyls and $M$F$_{6}^{-}$ octahedra, by employing the first-principles electronic structure band method. For O$_{2}$SbF$_{6}$, as a reference system of O$_{2}$PtF$_{6}$, we have shown that the Coulomb correlation of O(2$p$) electrons drives the Mott insulating state. For O$_{2}$PtF$_{6}$, we have demonstrated that the Mott insulating state is induced by the combined effects of the Coulomb correlation of O(2$p$) and Pt(5$d$) electrons and the spin-orbit (SO) interaction of Pt(5$d$) states. The role of the SO interaction in forming the Mott insulating state of O$_{2}$PtF$_{6}$ is similar to the case of Sr$_{2}$IrO$_{4}$ that is a prototype of a SO induced Mott system with J$_{eff}=1/2$.

cond-mat.str-el↗

Antiferromagnetic and structural transitions in the superoxide KO2 from first principles: A 2p-electron system with spin-orbital-lattice coupling

KO2 exhibits concomitant antiferromagnetic (AFM) and structural transitions, both of which originate from the open-shell 2p electrons of O$_{2}^{-}$ molecules. The structural transition is accompanied by the coherent tilting of O$_{2}^{-}$ molecular axes. The interplay among the spin-orbital-lattice degrees of freedom in KO2 is investigated by employing the first-principles electronic structure theory and the kinetic-exchange interaction scheme. We have shown that the insulating nature of the high symmetry phase of KO2 at high temperature (T) arises from the combined effect of the spin-orbit coupling and the strong Coulomb correlation of O 2p electrons. In contrast, for the low symmetry phase of KO2 at low T with the tilted O$_{2}^{-}$ molecular axes, the band gap and the orbital ordering are driven by the combined effects of the crystal-field and the strong Coulomb correlation. We have verified that the emergence of the O 2p ferro-orbital ordering is essential to achieve the observed AFM structure for KO2.

cond-mat.str-el↗

Thermoelectric Power in the Double Exchange Model

Employing the Monte-Carlo method and the exact diagonalization, we have investigated the temperature dependence of the thermoelectric power (TEP) for the double exchange model in the dilute carrier concentration limit. We have found that the TEP follows the Heikes formula in the high temperature regime, whereas, in the intermediate temperature regime, the TEP is suppressed by the exchange coupling between itinerant electrons and local spins. In the low temperature regime, the TEP exhibits an anomalous peak and dip feature near the magnetic transition temperature $T_C$ which can be understood based on the magnetic polaron state. We have also found that the TEP, in the presence of the magnetic field, shows the positive magnetothermoelectric power near $T_C$.

cond-mat.str-el↗

The origin of the stabilized simple-cubic structure in Po

The origin of the stabilized simple-cubic (SC) structure in Po is explored by using the first principle band calculations. We have found that the prime origin is the inherent strong spin-orbit (SO) interaction in Po, which suppresses the Peierls-like structural instability as usually occurs in p-bonded systems. Based on the systematic analysis of electronic structures, charge densities, Fermi surfaces, and susceptibilities of Se, Te, and Po, we have proved that the stable crystal structure in VIA elements is determined by the competition between the SO splitting and the crystal field splitting induced by the low-symmetry structural transition. The trigonal structure is stabilized in Se and Te by the larger crystal field splitting than the SO splitting, whereas in Po the SC structure is stabilized by the large SO splitting.

cond-mat.mtrl-sci↗

PES and XAS Study on Electronic Structures of Multiferroic RMnO$_3$ (R=Y, Er)

Electronic structures of multiferroic RMnO$_3$ (R=Y, Er) have been investigated by employing photoemission spectroscopy (PES) and x-ray absorption spectroscopy (XAS). We have found that Mn ions in RMnO$_3$ are in the trivalent high-spin state with the total spin of S=2. The occupied Mn ($d_{xz} - d_{yz}$) states lie deep below $\rm E_F$, while the occupied Mn ($d_{xy} - d_{x^2 -y^2}$) states overlap very much with the O $2p$ states. It is observed that the PES spectral intensity of Mn 3d states is negligible above the occupied O $2p$ bands, suggesting that YMnO$_3$ is likely to be a charge-transfer insulator. The Mn $d_{3z^2 -r^2}$ state is mostly unoccupied in the ferroelectric phase of YMnO$_3$.

cond-mat.mtrl-sci↗

Spin-polaron model: transport properties of EuB$_6$

To understand anomalous transport properties of EuB$_6$, we have studied the spin-polaron Hamiltonian incorporating the electron-phonon interaction. Assuming a strong exchange interaction between the carriers and the localized spins, the electrical conductivity is calculated. The temperature and magnetic field dependence of the resistivity of EuB$_6$ are well explained. At low temperature, magnons dominate the conduction process, whereas the lattice contribution becomes significant at very high temperature due to the scattering with the phonons. Large negative magnetoresistance near the ferromagnetic transition is also reproduced as observed in EuB$_6$.

cond-mat.str-el↗

Photoemission and x-ray absorption spectroscopy study of electron-doped colossal magnetoresistance manganite: La0.7Ce0.3MnO3 film

The electronic structure of La0.7Ce0.3MnO3 (LCeMO) thin film has been investigated using photoemission spectroscopy (PES) and x-ray absorption spectroscopy (XAS). The Ce 3d core-level PES and XAS spectra of LCeMO are very similar to those of CeO2, indicating that Ce ions are far from being trivalent. A very weak 4f resonance is observed around the Ce 4d $\to$ 4f absorption edge, suggesting that the localized Ce 4f states are almost empty in the ground state. The Mn 2p XAS spectrum reveals the existence of the Mn(2+) multiplet feature, confirming the Mn(2+)-Mn(3+) mixed-valent states of Mn ions in LCeMO. The measured Mn 3d PES/XAS spectra for LCeMO agrees reasonably well with the calculated Mn 3d PDOS using the LSDA+U method. The LSDA+U calculation predicts a half-metallic ground state for LCeMO.

cond-mat.str-el↗

Electronic structures of UTSn (T=Ni, Pd) using photoemission spectroscopy

The electronic structures of the localized $5f$ systems UTSn (T=Ni, Pd) have been investigated using photoemission spectroscopy (PES). The extracted U $5f$ PES spectra of UTSn (T=Ni, Pd) exhibit a broad peak centered at $\sim 0.3$ eV below $\rm E_F$ with rather small spectral weight near $\rm E_F$ (N$_f$($\rm E_F$)). The small N$_f$($\rm E_F$) in UTSn is found to be correlated with the T $d$ PES spectra that have a very low density of states (DOS) near $\rm E_F$. The high-resolution PES spectra for UTSn provide the V-shaped reduced metallic DOS near $\rm E_F$ but do not reveal any appreciable changes in their electronic structures across the magnetic phase transitions. A possible origin for the reduced N$_f$($\rm E_F$) in UTSn is ascribed to the hybridization to the very low T $d$ DOS at $\rm E_F$. Comparison of the measured PES spectra to the LSDA+$U$ band structure calculation reveals a reasonably good agreement for UPdSn, but not so for UNiSn.

cond-mat.mtrl-sci↗

Electronic structures of Zn$_{1-x}$Co$_x$O using photoemission and x-ray absorption spectroscopy

Electronic structures of Zn$_{1-x}$Co$_x$O have been investigated using photoemission spectroscopy (PES) and x-ray absorption spectroscopy (XAS). The Co 3d states are found to lie near the top of the O $2p$ valence band, with a peak around $\sim 3$ eV binding energy. The Co $2p$ XAS spectrum provides evidence that the Co ions in Zn$_{1-x}$Co$_{x}$O are in the divalent Co$^{2+}$ ($d^7$) states under the tetrahedral symmetry. Our finding indicates that the properly substituted Co ions for Zn sites will not produce the diluted ferromagnetic semiconductor property.

cond-mat.mtrl-sci↗

Electronic structures and ferromagnetism in transition metals codoped ZnO

We have investigated electronic structures and magnetic properties of potential ZnO based diluted magnetic semiconductors: (Fe, Co) and (Fe, Cu) codoped ZnO. The origins of ferromagnetism are shown to be different between two. (Fe, Co) codoped ZnO does not have a tendency of Fe-O-Co ferromagnetic cluster formation, and so the double exchange mechanism will not be effective. In contrast, (Fe, Cu) codoped ZnO has a tendency of the Fe-O-Cu ferromagnetic cluster formation with the charge transfer between Fe and Cu, which would lead to the ferromagnetism through the double-exchange mechanism. The ferromagnetic and nearly half-metallic ground state is obtained for (Fe, Cu) codoped ZnO.

cond-mat.mtrl-sci↗

Spintronic and electrochromic device based on Li-intercalated transition-metal doped anatase $\rm TiO_2$

We have explored the effects of the Li intercalation on the electronic and magnetic properties of transition-metal (TM) doped anatase TiO$_2$. By Li intercalation, Mn-doped TiO$_2$ exhibits the insulator to metal transition. On the other hand, Li-intercalated Fe-doped TiO$_2$ has the insulating ground state for low concentration of Li/Ti=0.067, but the metallic ground state for high concentration of Li/Ti=0.133. We discuss the $n$-type carrier induced ferromagnetism in Li-intercalated TM-doped anatase TiO$_2$. Based on the Li-intercalated TM-doped anatase TiO$_2$, we propose a potential spintronic and electrochromic device controlled by the electric-field.

cond-mat.mtrl-sci↗

Resonant photoemission spectroscopy study of insulator-to-metal transition in Cr- and Ru-doped Nd_{1/2}A_{1/2}Mn_{1-y} O_{3} (A=Ca, Sr)

Electronic structures of very dilute Cr- or Ru-doped Nd_{1/2}A_{1/2}MnO_{3} (NAMO; A=Ca, Sr) manganites have been investigated using the Mn and Cr 2p -> 3d resonant photoemission spectroscopy (PES). All the Cr- and Ru-doped NAMO systems exhibit the clear metallic Fermi edges in the Mn e_g spectra near E_F, consistent with their metallic ground states. The Cr 3d states with t^3_{2g} configuration are at ~ 1.3 eV below E_F, and the Cr e_{g} states do not participate in the formation of the band near E_F. Cr- and Ru-induced ferromagnetism and insulator-to-metal transitions can be understood with their measured electronic structures.

cond-mat.str-el↗

Li intercalation effects on magnetism in undoped and Co-doped anatase TiO$_2$

The effects of $n$-type carrier doping by Li intercalation on magnetism in undoped and Co-doped anatase TiO$_2$ are investigated. We have found that doped $n$-type carriers in TiO$_2$ are localized mainly at Ti sites near the intercalated Li. With increasing the intercalation, local spins are realized at Ti. In the case of Co-doped TiO$_2$, most of the added $n$-type carriers fill the Co 3$d$ bands and the rest are localized at Ti. Therefore, Co magnetic moment vanishes by Li intercalation to have a nonmagnetic ground state.

cond-mat.mtrl-sci↗

Electronic structures of La$_3$S$_4$ and Ce$_3$S$_4$

We have investigated electronic structures of La$_3$S$_4$ and Ce$_3$S$_4$ using the LSDA and LSDA+$U$ methods. Calculated density of states (DOS) are compared with the experimental DOS obtained by the valence band photoemission spectroscopy. The DOS at $E_{\rm{F}}$ indicates the 5$d$ character in La$_3$S$_4$ and 4$f$ character in Ce$_3$S$_4$. It is found to be nearly half metallic in the ferromagnetic ground state of Ce$_3$S$_4$. %Ce$_3$S$_4$ has ferromagnetic ground states with spin and orbital magnetic %moments of 1.27 $μ_{\rm{B}}$ and $-$2.81 $μ_{\rm{B}}$ per Ce, respectively, %and shows nearly half metallic ground state. We discuss the superconductivity and structural transition in La$_3$S$_4$, and the absence of structural transition in Ce$_3$S$_4$.

cond-mat.mtrl-sci↗

Magnetic phase diagram of doped CMR manganites

The magnetic phase diagram of the colossal magnetoresistance (CMR) manganites is determined based on the Hamiltonian incorporating the double-exchange (DE) interaction between degenerate Mn $e_g$ orbitals and the antiferromagnetic (AF) superexchange interaction between Mn $t_{2g}$ spins. We have employed the rigorous quantum mechanical formalism and obtained the finite temperature phase diagram which describes well the commonly observed features in CMR manganites. We have also shown that the CE-type AF structure cannot be stabilized at $x$=0.5 in this model.

cond-mat.str-el↗

Large anisotropy in the optical conductivity of YNi2B2C

The optical properties of YNi$_2$B$_2$C are studied by using the first-principles full-potential linearized augmented plane wave (FLAPW) method within the local density approximation. Anisotropic behavior is obtained in the optical conductivity, even though the electronic structure shows 3D character. A large peak in $σ_z$ is obtained at 2.4 eV. The anisotropic optical properties are analyzed in terms of interband transitions between energy levels and found that the Ni site plays an important role. The electronic energy loss spectroscopy (EELS) spectra are also calculated to help elucidate the anisotropic properties in this system.

cond-mat.supr-con↗

Bulk-sensitive photoemission spectroscopy of A_2FeMoO_6 double perovskites (A=Sr, Ba)

Electronic structures of Sr_2FeMoO_6 (SFMO) and Ba_2FeMoO_6 (BFMO) double perovskites have been investigated using the Fe 2p->3d resonant photoemission spectroscopy (PES) and the Cooper minimum in the Mo 4d photoionization cross section. The states close to the Fermi level are found to have strongly mixed Mo-Fe t_{2g} character, suggesting that the Fe valence is far from pure 3+. The Fe 2p_{3/2} XAS spectra indicate the mixed-valent Fe^{3+}-Fe^{2+} configurations, and the larger Fe^{2+} component for BFMO than for SFMO, suggesting a kind of double exchange interaction. The valence-band PES spectra reveal good agreement with the LSDA+U calculation.

cond-mat.mtrl-sci↗