arXiv subjects

Zhenjie Feng

Publications and source records attributed to Zhenjie Feng.

6 recordsLinked to original sources

arXiv2026

AI-Driven Structure Refinement of X-ray Diffraction

Artificial intelligence can rapidly propose candidate phases and structures from X-ray diffraction (XRD), but these hypotheses often fail in downstream refinement because peak intensities cannot be stably assigned under severe overlap and diffraction consistency is enforced only weakly. Here we introduce the whole-pattern expectation--maximization (WPEM) algorithm, a physics-constrained whole-pattern decomposition and refinement workflow that turns Bragg's law into an explicit constraint within a batch expectation--maximization framework. WPEM models the full profile as a probabilistic mixture density and iteratively infers component-resolved intensities while keeping peak centres Bragg-consistent, producing a continuous, physically admissible intensity representation that remains stable in heavily overlapped regions and in the presence of mixed radiation or multiple phases. We benchmark WPEM on standard reference patterns (PbSO$_4$ and Tb$_2$BaCoO$_5$), where it yields lower $R_p/R_{wp}$ than widely used packages (FullProf and TOPAS) under matched refinement conditions. We further demonstrate generality across realistic experimental scenarios, including phase-resolved decomposition in multiphase materials, quantitative recovery of mixture compositions, separation of crystalline peaks from amorphous backgrounds in semicrystalline systems, high-throughput operando lattice tracking, automated refinement of compositionally disordered solid solutions, and quantitative phase-resolved analysis of complex archaeological samples from synchrotron powder XRD. By providing Bragg-consistent, uncertainty-aware intensity partitioning as a refinement-ready interface, WPEM closes the gap between AI-generated hypotheses and diffraction-admissible structure refinement on challenging XRD data.

cond-mat.mtrl-sci↗

arXiv2023

Large Energy Shifts of Crystal-field Excitations in Erbium Orthoferrite Driven by Internal Magnetic Fields

Due to the complex interactions between rare-earth elements and transition metals, as well as between themselves, rare-earth transition-metal oxides are likely to exhibit highly intriguing and novel magnetic structures and dynamic behaviours. Rare-earth elements in these compounds frequently demonstrate unusual behaviours in their crystal-field (CF) excitations, which necessitate thorough studies for in-depth comprehensions. When cooling from 10 K to 1.5 K through the magnetic ordering temperature of $Er^{3+}$ at 4.1 K, we observed a significant energy shift of the low-lying CF excitation of $Er^{3+}$ in erbium orthoferrite ($ErFeO_3$) from 0.32 meV to 0.75 meV utilizing the inelastic neutron-scattering technique. A sound CF model was proposed for $Er^{3+}$ in $ErFeO_3$ by fitting to the observed CF excitation peaks, which enables to explain all the observed experimental results in a very consistent manner. According to the model, the ground crystal field level of $Er^{3+}$, which corresponds to the lowest Kramers doublet supposed to be at zero energy transfer, has been shifted by the internal magnetic fields induced by both $Er^{3+}$ and $Fe^{3+}$ spin orders below and above the $Er^{3+}$ ordering temperature, respectively. Additional measurements in various magnetic fields offer compelling evidence in favour of this hypothesis. The measured external field dependence of the CF excitation energy led to a derivation of the internal field of $Er^{3+}$ as 0.54 T, which is strongly corroborated by theoretical modelling. Additionally, the g-factor for the $Er^{3+}$ ground state in $ErFeO_3$ shows an exceptionally significant anisotropy.

cond-mat.str-el↗

arXiv2023

Giant shifts of crystal-field excitations in ErFeO3 driven by internal magnetic fields

Due to the complex interactions between rare-earth elements and transition metals, as well as/or themselves, rare-earth transition-metal oxides are likely to exhibit highly intriguing and novel magnetic structures and dynamic behaviours. Rare-earth elements in these compounds frequently demonstrate unusual behaviours in their crystal-field (CF) excitations, which necessitate thorough research for in-depth comprehensions. When cooling from 10 K to 1.5 K via the magnetic ordering temperature of Er3+ at 4.1 K, we observed a significant energy shift of the low-lying CF excitation of Er3+ in ErFeO3 from 0.35 meV to 0.75 meV utilizing the inelastic neutron-scattering technique. A sound CF model was proposed for Er3+ in ErFeO3 by fitting to the observed CF excitation peaks, which enables to explain all the observed experimental results in a very consistent manner. According to the model, the ground crystal field level of Er3+, which corresponds to the lowest Kramers doublet supposed to be at zero energy, has been shifted by the internal magnetic fields induced by both Er3+ and Fe3+ spin orders below and above the Er3+ ordering temperature, respectively. Additional measurements in various magnetic fields offer compelling evidence in favour of this hypothesis. The measured external field dependence of the CF excitation energy led to the derivation of the internal field of Er3+ as 0.33 meV, which is strongly corroborated by theoretical modelling. Additionally, the effective g-factor for Er3+ in ErFeO3 showed an exceptionally significant anisotropy.

cond-mat.str-el↗

arXiv2021

Giant shifts of crystal-field excitations with temperature as consequence of internal magnetic exchange fields

Crystal-field excitations, for example in transition-metal oxides where a rare-earth element is used as a spacer between the transition-metal-oxide tetrahedra and octahedra, are assumed to be extremely robust with respect to external perturbations such as temperature. Using inelastic neutron scattering experiments, a giant shift of the energy of the lowest crystal-field excitation of Er3+ (4I15/2) in ErFeO3 from 0.30(2) meV to 0.75(2) meV was measured below the magnetic-ordering temperature of erbium at 4.1 K. Quantum-mechanical point-charge calculations of the crystal-field levels indicate that the shift is caused by the internal magnetic field created by the erbium spins themselves, which causes a Zeeman splitting of the erbium 4f electronic levels, and therefore a change in the energies of crystal-field transitions. To verify this explanation, the effect of an external magnetic field on the crystal-field excitations was measured by inelastic neutron scattering and compared to the field-dependent point-charge calculations. The existence of an internal magnetic exchange interaction will have implications for a deeper understanding of a broader group of phenomena such as multiferroic properties or spin frustration, which are a consequence of various competing electronic and magnetic exchange interactions.

cond-mat.str-el↗

arXiv2019

Pressure-induced superconductivity in topological type II Dirac semimetal NiTe2

Very recently, NiTe2 has been reported to be a type II Dirac semimetal with Dirac nodes near the Fermi surface. Furthermore, it is unveiled that NiTe2 presents the Hall Effect, which is ascribed to orbital magnetoresistance. The physical properties behavior of NiTe2 under high pressure attracts us. In this paper, we investigate the electrical properties of polycrystalline NiTe2 by application of pressure ranging from 3.4GPa to 54.45Gpa. Superconductivity emerges at critical pressure 12GPa with a transition temperature of 3.7K, and Tc reaches its maximum, 6.4 K, at the pressure of 52.8GPa. Comparing with the superconductivity in MoP, we purposed the possibility of topological superconductivity in NiTe2. Two superconductivity transitions are observed with pressure increasing in single crystal.

cond-mat.supr-con↗

arXiv2016

Mn-doping induced ferromagnetism and enhanced superconductivity in Bi_4-x Mn_x O_4 S_3 (0.075 < = x < = 0.15)

We demonstrate that Mn-doping in the layered sulfides Bi_4O_4S_3 leads to stable Bi_4-x Mn_x O_4 S_3 compounds that exhibit both long-range ferromagnetism and enhanced superconductivity for 0.075 < = x < = 0.15, with a possible record superconducting transition temperature (T_c) = 15 K among all BiS_2-based superconductors. We conjecture that the coexistence of superconductivity and ferromagnetism may be attributed to Mn-doping in the spacer Bi2O2 layers away from the superconducting BiS_2 layers, whereas the enhancement of T_c may be due to excess electron transfer to BiS_2 from the Mn4+/Mn3+-substitutions in Bi_2O_2. This notion is empirically corroborated by the increased electron-carrier densities upon Mn doping, and by further studies of the Bi_4-x A_x O_4 S_3 compounds (A = Co, Ni; x = 0.1, 0.125), where the T_c values remain comparable to that of the undoped Bi_4O_4S_3 system (= 4.5 K) due to lack of 4+ valences in either Co or Ni ions for excess electron transfer to the BiS_2 layers. These findings therefore shed new light on feasible pathways to enhance the T_c values of BiS_2-based superconductors.

cond-mat.supr-con↗