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1. chinaXiv:201907.00002 [pdf]

The Change of the Electron Clouds of Ions in Cuprate Superconductor CaCuO2: A First-Principles Investigation of the Electron-Pairing

Tiege Zhou
Subjects: Physics >> Condensed Matter: Electronic Structure, Electrical, Magnetic, and Optical Properties

P. W. Anderson raised an important question in 2007: Is There Glue in Cuprate Superconductors? The author believes that the change of the electron clouds of ions is the glue in cuprate superconductors. The change of the electron clouds of the ions in the parent structure of the layered high-temperature superconductors CaCuO2 has been studied by the first-principles calculations. The electron clouds of Cu2+ and O2- ions change obviously under electric fields. It is also found, for the first time, the characteristic frequencies of the change of the electron clouds are 250 meV, 360 meV, and 100 meV, respectively, for the modes observed. The frequencies are low and close to that of lattice vibrations, indicating the change of the electron cloud of ions can be the electron-pairing medium in cuprate superconductors.

submitted time 2019-07-02 Hits263Downloads108 Comment 0

2. chinaXiv:201906.00024 [pdf]

Characteristic frequency of the orbital fluctuation in the unconventional iron-based superconductor BaFe2As2: A TDDFT investigation of the electron pairing mechanism

Tiege Zhou
Subjects: Physics >> Condensed Matter: Electronic Structure, Electrical, Magnetic, and Optical Properties

It is proposed that the electron-pairing medium of the iron-based superconductors may be the orbital fluctuation of the transition metal ions. But the characteristic frequency of the orbital fluctuation has not been given. For the first time, the author has calculated the real-time evolution of the electron clouds of transition metal ions in BaFe2As2 under excitations by the time-dependent density functional theory (TDDFT). There are different modes of fluctuations. The characteristic frequencies are 150 meV, 160 meV, 250 meV, and 200 meV, respectively, for the modes the author observed. The results are unexpected, because the general view is that the change of the electron density is very quick, and the frequency is much higher than the lattice vibration. The frequencies the author obtained are close to that of the lattice vibration in conventional superconductors at normal and high pressures, indicating the orbital (or electron cloud) fluctuation can by the electron pairing medium. Based on the calculation results, the author proposed a new electron pairing mechanism.

submitted time 2019-06-13 Hits259Downloads126 Comment 0

3. chinaXiv:201904.00095 [pdf]

Real-Time Evolution of the Electron Clouds of Transition Metal Ions: Electron-Pairing Medium of Unconventional High Temperature Superconductors

Tege Zhou
Subjects: Physics >> Condensed Matter: Electronic Structure, Electrical, Magnetic, and Optical Properties

The electron-pairing mechanism in unconventional high temperature superconductors (HTS) has not been resolved. The author proposed that the electron-pairing medium of unconventional HTS is the change of the electron clouds of transition metal ions, which is analogous to the lattice vibration in conventional superconductors. Real-time evolution of the electron clouds of transition metal ions under excitations in La2Fe2As2O2, FeSe sheet, Fe2KSe2, CaCuO2, and HgBa2Ca2Cu3O8 was calculated by the time-dependent density functional theory (TDDFT). The characteristic frequency is about 90-250 meV, which is equivalent to the lattice vibration frequencies, showing that the change of the electron clouds of the transition metal ions can be the electron-pairing medium in unconventional HTS.

submitted time 2019-04-24 Hits852Downloads228 Comment 0

4. chinaXiv:201804.02353 [pdf]

过渡金属离子在电场下的转动——可能的超导电子配对新机制

周铁戈
Subjects: Physics >> Condensed Matter: Electronic Structure, Electrical, Magnetic, and Optical Properties

采用基于密度泛函理论的第一性原理计算方法研究了铁基超导体和铜基超导体中的电场效应。研究对象包括铁基超导体(KFe2Se2,LaFeAsO,NdFeAsO,BaFe2As2)和铜基超导体(YBa2Cu3O7,HgBa2Ca2Cu3O8,Tl2Ba2CaCu2O8,Bi2Sr2Ca2Cu3O10)。为了描述3d电子或4f电子的强关联效应,采用GGA+U方法。并采用HSE方法进一步验证了结果。给出了态密度(DOS)。给出了电场作用下体系的电荷密度的变化。发现铁基超导体中的铁离子的电子云,NdFeAsO中钕离子的电子云,铜基超导体铜离子的电子云变化明显。变化的模式更像刚体旋转而不是弹性变形。作者认为,过渡金属离子电子云的转动可能是超导电子配对的一种新媒介。在此基础上提出了一种新的超导电子配对机制。

submitted time 2018-04-24 Hits1468Downloads395 Comment 0

5. chinaXiv:201711.02791 [pdf]

Magnetic entropy change associated with critical behavior in the precursor region of single crystalline FeGe

张蕾
Subjects: Physics >> Condensed Matter: Electronic Structure, Electrical, Magnetic, and Optical Properties

Cubic helimagnet FeGe has emerged as a class of skyrmion materials near room temperature that may impact future information technology. Experimentally identifying the detailed properties of skyrmion materials enables their practical application acceleratedly. Here we study the magnetic entropy change (MEC) of single crystalline FeGe in its precursor region and clarify its close relation to the critical exponents of a second-order phase transition in this area. The maximum MEC is found to be 2.86 J/kg.K for 7.0 T magnetic field change smaller than that of common magnetocaloric materials indicating the multiplicity and complexity of the magnetic structure phases in the precursor region. This result also implies that the competition among the multimagnetic phases can partly counteract the magnetic field driven force and establishes a stable balance. Based on the obtained MEC and the critical exponents, the exact Curie temperature of single crystalline FeGe under zero magnetic field is confirmed to be 279.1 K, higher than previously reported 278.2 K. This finding pave the way for reconstruction of FeGe phase diagram in the precursor region.

submitted time 2017-11-27 Hits1332Downloads715 Comment 0

6. chinaXiv:201711.02792 [pdf]

2017-Fe05Co05Si.pdf

张蕾
Subjects: Physics >> Condensed Matter: Electronic Structure, Electrical, Magnetic, and Optical Properties

The magnetic entropy change [ΔSM(T;H)] around the phase transition temperature TC is investigated by the scaling method for Fe0:5Co0:5Si, which exhibits a skyrmion phase below TC. The parameters of ΔSM(T;H) exhibit field dependent behaviors. The ΔSM(T;H) curves under high field can be well scaled into a single universal curve independent of external field and temperature. However, ΔSM(T;H) curves under low field become divergent just below TC, which indicates a characteristic of first-order transition. The scaling investigation of ΔSM(T;H) curves indicates that the phase transition in Fe0:5Co0:5Si is of a weak first-order type in low field region, while it is driven into a second-order one under high field. This weak first-order phase transition in low field region resembles that in typical skyrmion system MnSi which is caused by the critical fluctuation. The result suggests that critical fluctuation plays an important role in the phase transition and formation of skyrmion state.

submitted time 2017-11-27 Hits1458Downloads680 Comment 0

7. chinaXiv:201711.02790 [pdf]

2017-CrNbS.pdf

张蕾
Subjects: Physics >> Condensed Matter: Electronic Structure, Electrical, Magnetic, and Optical Properties

The magnetism of the single crystal Cr1=3NbS2, which exhibits chiral soliton lattice (CSL) state, is investigated. The magnetization displays strong magnetic anisotropy when the field is applied perpendicularly and parallel to the c-axis in low field region (H < HS, HS is the saturation field). The critical exponents of Cr1=3NbS2 are obtained as β = 0.370(4), γ = 1.380(2), and δ = 4.853(6), which are close to the theoretical prediction of three-dimensional Heisenberg model. Based on the scaling equation and the critical exponents, the H 􀀀 T phase diagram in the vicinity of the phase transition is constructed, where two critical points are determined. One is a tricrtical point which locates at the intersection between the CSL, forced ferromagnetic (FFM), and paramagnetic (PM) states. The other one is a critical point situated at the boundaries between CSL, helimagnetic (HM), and PM states.

submitted time 2017-11-27 Hits1400Downloads661 Comment 0

8. chinaXiv:201711.02797 [pdf]

Critical phenomenon in the itinerant ferromagnet Cr11Ge19 studied by scaling of the magnetic entropy change

张蕾
Subjects: Physics >> Condensed Matter: Electronic Structure, Electrical, Magnetic, and Optical Properties

Critical phenomenon of the noncentrosymmetric Cr11Ge19, which exhibits an itinerant ferromagnetic ground state, is investigated by scaling of the magnetic entropy change [ΔSM(T;H)]. It is found that parameters #14;FWHM (the full width at half maximum), 􀀀ΔSmax M (the maximum of the magnetic entropy change), and RCP (the relative cooling power) of ΔSM(T) are governed by the power law of critical exponents. With the critical exponents, ΔSM(T;H) curves are scaled into a universal curve independent of temperature and field, which suggests that the magnetic transition is of a second order type. The universal collapse of ΔSM(T;H) indicates that the critical behavior of Cr11Ge19 can be well described by the scaling laws for the critical phenomenon. Moreover, the ΔSM follows the power law of Hn with n(T;H) = dlnjΔSMj=dln(H). The temperature dependence of n values reach minimum at #24; 71.5 K. Based on the magnetic specific change ΔCp(T;H), the actual magnetic transition temperature is strictly determined as TC = 71:3 #6; 0:2 K for the single crystal Cr11Ge19.

submitted time 2017-11-27 Hits1302Downloads681 Comment 0

9. chinaXiv:201712.01945 [pdf]

Localization induced by pressure in pyrochlore Bi2Ir2O7

张蕾
Subjects: Physics >> Condensed Matter: Electronic Structure, Electrical, Magnetic, and Optical Properties

In this work, the resistivity and magnetization of Bi2Ir2O7 are investigated under hydrostatic pressure. At ambient pressure, the resistivity of Bi2Ir2O7 exhibits a metallic behavior with the decrease of temperature. When the pressure is applied, a metal-insulator phase transition at low temperature is induced under a pressure of #24; 0.48 GPa. The metal-insulator phase transition temperature (TMI ) increases linearly with pressure as dTMI/dP = 3.4 #6;0.3 K/GPa. The temperature dependence of resistivity [#26;(T)] in the pressure-induced insulating phase exhibits a thermal activation behavior (#26; = #26;0eΔE=kBT ), where the thermal activation energy (ΔE) increases monotonously with the pressure. Meanwhile, the magnetization is enhanced by the pressure, which indicates an enhancement of magnetic ordering. The results suggest that localization occurs due to the magnetic ordering induced by the pressure, which confirms the magneto-electronic coupling in Bi2Ir2O7

submitted time 2017-11-27 Hits1456Downloads640 Comment 0

10. chinaXiv:201811.00125 [pdf]

Opposite pressure effects in the orbitally-induced Peierls phase transition systems CuIr2S4 and MgTi2O4

张蕾
Subjects: Physics >> Condensed Matter: Electronic Structure, Electrical, Magnetic, and Optical Properties

The iso-spinel structural systems CuIr2S4 and MgTi2O4 exhibit phase transitions of the similar nature at #24; 230 K and #24; 260 K respectively, which are explained as an orbitally-induced Peierls phase transition. However, in this work, we uncover that applied pressure has opposite pressure effects on the phase transitions in CuIr2S4 and MgTi2O4. As pressure increases, the phase transition temperature (TMI ) for CuIr2S4 increases while that for MgTi2O4 decreases. In addition, the phase transition intensity becomes weaker for CuIr2S4 but gets stronger for MgTi2O4 under pressure. Our results indicate that the applied pressure suppresses the metallic phase in CuIr2S4, while enhances that in MgTi2O4. Combining the experimental observations with first-principle electronic structure calculations, we suggest that the opposite pressure effects in CuIr2S4 and MgTi2O4 originate from the different orbital ordering configurations (dxy, dyz/dxz) caused by different lattice distortions in these two systems. Our findings directly indicate that the interplay between the orbital and lattice degrees of freedom plays an important role in the orbitally-induced Peierls phase transition.

submitted time 2017-11-27 Hits819Downloads210 Comment 0

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