A Precise Description of the Electronic Structures and Spin-Allowed Transition Properties of PF and Its Cation:All-Electron Configuration-Interaction Investigations Including Relativistic Effect

The electronic structures of PF and PF＋ are calculated with the high-level configuration interaction method. To improve the precision of calculations, the spin-orbit coupling effect, the scalar relativistic effect, and the Davidson correction（q-Q） are also considered. The spectroscopic parameters of bound states are derived by the electronic structures of PF and PF＋, which are in good accordance with the measurements. The transition dipole moments of spin-allowed transitions are evaluated, and the radiative lifetimes of several A S states of PF and PF＋ are obtained.

Electronic Structure Reconstruction across the Antiferromagnetic Transition in TaFe1.23Te3 Spin Ladder

Employing the angle-resolved photoemission spectroscopy, we study the electronic structure of TaFe1.23Te3, a two-leg spin ladder compound with a novel antiferromagnetic ground state. Quasi-two-dimensional （2D） Fermi surface is observed, with sizable inter-ladder hopping. Moreover, instead of observing an energy gap at the Fermi surface in the antiferromagnetic state, we observe the shifts of various bands. Combining these observations with density-functional-theory calculations, we propose that the large scale reconstruction of the electronic structure, caused by the interactions between the coexisting itinerant electrons and local moments, is most likely the driving force of the magnetic transition. Thus TaFe1.23Te3 serves as a simpler platform that contains similar ingredients to the parent compounds of iron-based superconductors.

In situ electronic structural study of VO_2 thin film across the metal–insulator transition

The in situ valence band photoemission spectrum （PES） and X-ray absorption spectrum （XAS） at V LⅡ-LⅢ edges of the VO2 thin film, which is prepared by pulsed laser deposition, are measured across the metal–insulator transition （MIT） temperature （TMIT=67 ℃）. The spectra show evidence for changes in the electronic structure depending on temperature. Across the TMIT, pure V 3d characteristic d‖ and O 2p-V 3d hybridization characteristic πpd, σpd bands vary in binding energy position and density of state distributions. The XAS reveals a temperature-dependent reversible energy shift at the V LⅢ-edge. The PES and XAS results imply a synergetic energy position shift of occupied valence bands and unoccupied conduction band states across the phase transition. A joint inspection of the PES and XAS results shows that the MIT is not a one-step process, instead it is a process in which a semiconductor phase appears as an intermediate state. The final metallic phase from insulating state is reached through insulator–semiconductor, semiconductor–metal processes, and vice versa. The conventional MIT at around the TMIT=67 ℃ is actually a semiconductor–insulator transformation point.

Recent Developments of Transition Metal Compounds-Carbon Hybrid Electrodes for High Energy/Power Supercapacitors

Due to their rapid power delivery,fast charging,and long cycle life,supercapacitors have become an important energy storage technology recently.However,to meet the continuously increasing demands in the fields of portable electronics,transportation,and future robotic technologies,supercapacitors with higher energy densities without sacrificing high power densities and cycle stabilities are still challenged.Transition metal compounds(TMCs)possessing high theoretical capacitance are always used as electrode materials to improve the energy densities of supercapacitors.However,the power densities and cycle lives of such TMCs-based electrodes are still inferior due to their low intrinsic conductivity and large volume expansion during the charge/discharge process,which greatly impede their large-scale applications.Most recently,the ideal integrating of TMCs and conductive carbon skeletons is considered as an effective solution to solve the above challenges.Herein,we summarize the recent developments of TMCs/carbon hybrid electrodes which exhibit both high energy/power densities from the aspects of structural design strategies,including conductive carbon skeleton,interface engineering,and electronic structure.Furthermore,the remaining challenges and future perspectives are also highlighted so as to provide strategies for the high energy/power TMCs/carbon-based supercapacitors.

Structural Phase Transition and a Mutation of Electron Mobility in Zn_xCd_(1-x)O Alloys

We investigate the electronic structures and phase stability of ZnO, CdO and the related alloys in rocksalt（B1）and wurzite（B4） crystal, using the first-principle density functional theory within the hybrid functional approximation. By varying the concentration of Zn components from 0% to 100%, we find that the Zn_xCd（1-x）O alloy undergoes a phase transition from octahedron to tetrahedron at x = 0.32, in agreement with the recent experimental findings. The phase transition leads to a mutation of the electron mobility originated from the changes of the effective mass. Our results qualify Zn O/Cd O alloy as an attractive candidate for photo-electrochemical and solar cell power applications.

First principles study of structural, electronic, elastic and magnetic properties of cerium and praseodymium hydrogen system REH_x(RE:Ce, Pr and x=2, 3)

The structural, electronic, elastic and magnetic properties of cerium, praseodymium and their hydrides REH x（RE=Ce, Pr and x=2, 3） were investigated by the first principles calculations based on density functional theory using the Vienna ab-initio simulation package. At zero pressure all the hydrides were stable in the ferromagnetic state. The calculated lattice parameters were in good agreement with the experimental results. The bulk modulus decreased with the increase in the hydrogen content for these hydrides. The electronic structure revealed that di-hydrides were metallic whereas trihydrides were half metallic at zero pressure. A pressure-induced structural phase transition from cubic to hexagonal phase was predicted in these hydrides. The computed elastic constants indicated that these hydrides were mechanically stable at zero pressure. The calculated Debye temperature values were in good agreement with experimental and other theoretical results. A half metallic to metallic transition was also observed in REH3 under high pressure. Ferromagnetism was quenched in these hydrides at high pressures.

Investigation of Structural, Electronic and Mechanical Properties of Rubidium Metal Hydrides RbMH_4(M=B, Al, Ga)

Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of rubidium metal hydrides RbMH4（M = B, Al, Ga） for five different crystal structures, namely hexagonal（P63mc）, tetragonal（P42/nmc）, tetragonal（P421c）, orthorhombic（Pnma） and monoclinic（P21/c）. Among the considered structures, tetragonal（P421c） phase is found to be the most stable one for these metal hydrides at normal pressure. A pressure-induced structural phase transition from tetragonal（P421c） to monoclinic（P21/c） phase is observed in all the three metal hydrides. The electronic structure reveals that these hydrides are wide band gap semiconductors. The calculated elastic constants indicate that these alkali metal tetrahydrides are mechanically stable at normal pressure.

First Principles Study of Structural Stability and Magnetic Property of Non-equilibrium Co–Mo Alloys

First principles calculations are carried out to investigate the structural stability of several non-equilibrium intermetallic phases in the cobalt（Co）–Mo system using spin polarized projected augmented-wave potentials. It is revealed that the Co3Mo, CoMo, and CoMo3 alloys are energetically favored to be in D019, B11, and A15 structures, respectively,and that the magnetic moments of Co atoms would decrease rapidly with an increasing percentage of Mo content and would most probably disappear when the content of Mo is no less than 50 at%. Generally, the calculated results in the present work match well with the available experimental observations.