p + ip-wave pairing symmetry at type-II van Hove singularities

Based on the random phase approximation calculation in two-orbital honeycomb lattice model, we investigate the pairing symmetry of Ni-based transition-metal trichalcogenides by electron doping access to type-II van Hove singularities (vHs). We find that chiral even-parity d + id-wave (E_g) state is suppressed by odd-parity p + ip-wave (E_u) state when electron doping approaches the type-II vHs. The type-II vHs peak in density of states (DOS) enables to strengthen the ferromagnetic fluctuation, which is responsible for triplet pairing. The competition between antiferromagnetic and ferromagnetic fluctuation results in pairing phase transition from singlet to triplet pairing. The Ni-based transitionmetal trichalcogenides provide a promising platform to unconventional superconductor emerging from electronic DOS.     

掺杂MgCNi3超导电性和磁性的第一性原理研究

从第一性原理出发，计算了MgCNi₃的电子能带结构.MgCNi₃中C 2p与Ni 3d轨道杂化使穿梭费米面上的Ni 3d能带表现出平面性，费米面落在态密度范霍夫奇异(vHs)峰的右坡上.vHs峰上大的电子态密度和铁磁相变点附近的自旋涨落是决定MgCNi₃超导电性的重要因素.研究了三种替代式掺杂对其超导电性和磁性的影响，发现电子掺杂使费米能级下滑到态密度较低的位置，导致体系转变为无超导电性的顺磁相；同构等价电子数的金属间化合物的轨道杂化，引起费米面上态密度的减少，降低了超导电性；而空穴掺杂使费米面向vHs峰值方向移动，虽然费米面上电子态密度增大可能提高超导电性，但增强了的Ni原子磁交换作用产生铁磁序，破坏了超导电性. 关键词： 电子结构 超导电性 磁性 掺杂     

Feasibility of using overlapping Lorentzian functions for the density-of-states of disordered alloys

Approximating the density-of-state (DOS) of the transition-metal d-electrons by a two-peaked structure of two overlapping Lorentzian functions, it is shown that the Slater-Koster function for the disordered binary alloys of such metals can be solved analytically. The merit of using such forms of the DOS is discussed in the background of magnetic-moment calculations for some ferromagnetic alloys.     

Dissipative current in SIFS Josephson junctions

We investigate superconductor/insulator/ferromagnet/superconductor (SIFS) tunnel Josephson junctions in the dirty limit, using the quasiclassical theory. We consider the case of a strong tunnel barrier such that the left S layer and the right FS bilayer are decoupled. We calculate quantitatively the density of states (DOS) in the FS bilayer for arbitrary length of the ferromagnetic layer, using a self-consistent numerical method. We compare these results with a known analytical DOS approximation, which is valid when the ferromagnetic layer is long enough. Finally we calculate quantitatively the current–voltage characteristics of a SIFS junction.     

Ferromagnetism below the stoner limit in La-doped SrB6

Spin-polarized band calculations for LaSr7B48 show a weak ferromagnetic state. This is despite a low density of states (DOS) and a low Stoner factor. The reason for the magnetic state is found to be associated with a gain in potential energy in addition to the exchange energy, as a spin splitting is imposed. A DOS with an impuritylike La band is essential for this effect. It makes a correction to the Stoner factor and provides an explanation of the recently observed weak ferromagnetism in doped hexaborides.     

The expanded triangular Kitaev–Heisenberg model in the full parameter space

The classical Kitaev–Heisenberg model on the triangular lattice is investigated by simulation in its full parameter space together with the next-nearest neighboring Heisenberg interaction or the single-ion anisotropy. The variation of the system is demonstrated directly by the joint density of states (DOS) depending on energy and magnetization obtained from Wang–Landau algorithm. The Metropolis Monte Carlo simulation and the zero-temperature Glauber dynamics are performed to show the internal energy, the correlation functions and spin configurations at zero temperature. It is revealed that two types of DOS (U and inverse U) divide the whole parameter range into two main parts with antiferromagnetic and ferromagnetic features respectively. In the parameter range of U type DOS, the mixed frustration from the triangular geometry and the Kitaev interaction produces rich phases, which are influenced in different ways by the next-nearest neighboring Heisenberg interaction and the single-ion anisotropy.     

First principles study of pressure-induced magnetic transition in CrN

First principles calculation was performed using tight-binding LMTO method with local density approximation (LDA) and atomic sphere approximation (ASA) to understand the electronic properties of chromium nitride. The equilibrium geometries, the magnetic moment, the electronic band structure, the total and partial DOS are obtained under various pressures and are analyzed in comparison with the available experimental data. The most stable structure of CrN is NaCl structure in the FM state. A pressure-induced second order magnetic phase transition from ferromagnetic (FM) to non-magnetic (NM) at very high pressure of 0.5549 Mbar is predicted. Our results indicate that CrN can be used as a hydrogen storage material.     

Half-Heusler合金Cu1-xFexMnSb的电子结构和反铁磁-铁磁相变

基于密度泛函理论（DFT）,使用局域密度近似（LDA）研究了Heusler合金Cu1-xFexMnSb的电子结构和反铁磁-铁磁相变。研究发现,两种磁状态下的合金晶格常数随掺杂浓度x变化很好地满足Vegard定理。当x>0.5时,铁磁态合金的总磁矩很好地符合SP规律,然而当x<0.5时,却发生了明显的偏离。由于整个体系存在RKKY和超交换磁耦合的竞争,因而在x=0.25时,我们观察到了独特的反铁磁—铁磁相变。进一步的态密度分析发现,Cu的掺杂浓度可以有效调整铁磁态合金的费米面位置,并且反铁磁态合金由于不同自旋方向的Mn原子的分波态密度相互补偿,总态密度形成了几乎完全对称的自旋向上带和自旋向下带。     

物理开放题的解题策略

近几年的高考题中，出现了不少立意深刻的开放性问题，相对于传统试题，开放性试题具有条件模糊、情景新颖、信息丰富、模型隐蔽、方法灵活、结论不唯一，甚至涉及跨学科综合等特点．因此，同学们感到有一定难度，本文就该类问题解法作如下剖析，供同学们参考。     

Half-Heusler合金Cu1-xFexMnSb的电子结构和反铁磁-铁磁相变简

基于密度泛函理论(DFT),使用局域密度近似(LDA)研究了Heusler合金Cu1-xFex MnSb的电子结构和反铁磁-铁磁相变.研究发现,两种磁状态下的合金晶格常数随掺杂浓度x变化很好地满足Vegard定理.当x0.5时,铁磁态合金的总磁矩很好地符合SP规律,然而当x0.5时,却发生了明显的偏离.由于整个体系存在RKKY和超交换磁耦合的竞争,因而在x=0.25时,我们观察到了独特的反铁磁—铁磁相变.进一步的态密度分析发现,Cu的掺杂浓度可以有效调整铁磁态合金的费米面位置,并且反铁磁态合金由于不同自旋方向的Mn原子的分波态密度相互补偿,总态密度形成了几乎完全对称的自旋向上带和自旋向下带.     

Magnetism and electronic structure of the intermetallic compound Ce5CuBi3

We have studied the electronic structure as well as magnetic, electronic transport and thermodynamic properties of the intermetallic compound Ce₅CuBi₃. It was found that Ce₅CuBi₃ undergoes three successive phase transitions at 25?K, 13.7?K and 3.5?K. We attribute the multiple magnetic phase transition to be associated with the two non-equivalent magnetic sublattices of the magnetic Ce ions. The investigated compound is characterized by an enhanced ratio C_p /T at 2?K, which may be interpreted as being due to the nearness of the 4f-level to the Fermi level and some contribution of magnon excitation. The core-level photoemission spectra indicate that Ce ions in Ce₅CuBi₃ are very close to trivalent which is consistent with the magnetic susceptibility data. The calculated band structures using the scalar-relativistic linear muffin-tin orbital method in the atomic sphere approximation and the all-electron full potential linear augmented plane wave plus local orbitals method have been performed for the non-magnetic ground state and as well as for collinear ferromagnetic and ferrimagnetic spin alignments. The largest stabilization energy is found in the case of a ferromagnetic structure. The calculated moments on the two sites of the Ce atoms are in agreement with the experimental value (0.93?μ _B /Ce). The calculations predict that the studied compound has a pseudogap in the DOS curve. Analysis of the partial DOS suggests some differences in hybridization strengths between the Ce-Bi and Ce-Cu orbitals.     

Fe_9Si的电子结构及铁磁性质的第一性原理研究

采用第一性原理的密度泛函理论(Density Functional Theory)赝势平面波方法,对Fe_9Si的电子结构和铁磁性质进行理论计算.计算结果表明:(1)Fe_9Si具有负的形成热-0.1094 eV/atom,结合能5.124eV/atom,表明Fe_9Si合金具有强结合力和结构稳定性;(2)Fe_9Si具有典型的金属能带特征,穿过Fermi能级的能带最主要是Fe的3d态电子的贡献,其次是来自Si的3p态电子的贡献.结合键不是单一金属键,而是金属键和共价键组成的混合键;(3)Fe_9Si的铁磁性主要来自Fe原子的未满层壳的3d态电子的自旋.计算结果为Fe_9Si铁磁性材料的设计与应用提供了理论依据.     

Fe9Si的电子结构及铁磁性质的第一性原理研究

采用第一性原理的密度泛函理论（Density Functional Theory）赝势平面波方法, 对Fe9Si的电子结构和铁磁性质进行理论计算。 计算结果表明： (1) Fe9Si具有负的形成热-0.1094 eV/atom, 结合能5.124 eV/atom, 表明Fe9Si合金具有强结合力和结构稳定性; (2) Fe9Si具有典型的金属能带特征, 穿过Fermi能级的能带最主要是Fe的3d态电子的贡献, 其次是来自Si的3p态电子的贡献。 结合键不是单一金属键, 而是金属键和共价键组成的混合键; (3) Fe9Si的铁磁性主要来自Fe原子的未满层壳的3d态电子的自旋。 计算结果为Fe9Si铁磁性材料的设计与应用提供了理论依据。     

Spintronic properties of the Ti2CoB Heusler compound by density functional theory

The electronic structure and magnetic properties of the Ti₂CoB Heusler compound with a high-ordered CuHg₂Ti structure were investigated using the self-consistent full potential linearized augmented plane wave (FPLAPW) method within the density functional theory (DFT). Spin-polarized calculations show that the Ti₂CoB compound is half-metallic ferromagnetic with a magnetic moment of 2 μ_B at the equilibrium lattice constant, a=5.74 Å. The Ti₂CoB Heusler compound is ferromagnetic below the equilibrium lattice constant and ferrimagnetic above the equilibrium lattice constant. A large peak in majority-spin DOS and an energy gap in minority-spin DOS are observed at the Fermi level, yielding a spin polarization of 100%. A spin polarization higher than 90% is achieved for a wide range of lattice constants between 5.6 and 6.0 Å.     

Ab initio calculations and experimental determination of the structure of Cr2AlC

We have calculated the equilibrium volume and the density of states (DOS) of Cr₂AlC for antiferromagnetic (AFM), ferromagnetic (FM) and paramagnetic (PM) configurations by ab initio total energy calculations. Based on a comparison of the cohesive energies as well as the DOS for all three magnetic configurations we have identified the FM configuration to be metastable. Furthermore, we report the structural characterization of polycrystalline Cr₂AlC thin films grown by magnetron sputtering. Our calculated interplanar distances and equilibrium volume for the PM and AFM configurations are in good agreement with our experiment. The charge density distribution suggests that the chemical bonding between Cr and C in Cr₂AlC is very similar to the one in cubic CrC.     

Electronic structure,spin polarization and high critical fields in Chevrel compounds

Results are presented of an extensive theoretical study of the origin of high field superconductivity and/or magnetism in a number of Chevrel phase ternary compounds, MMo₆X₈ (with M=Sn, Eu, Gd and X=S and/or Se) based on self-consistent linear muffin-tin orbital (LMTO) energy band calculations using the local density approach (Hedin et al. exchange correlation) for the paramagnetic structures and local spin density formalism (Gunnarsson and Lundqvist) for the ferromagnetic structures. All electrons and all 15 atoms/cell are included with the core electrons (including the 4f's) recalculated in each iteration in a fully relativistic representation and the conduction electrons treated semirelativistically (all relativistic terms except spin-orbit). Superconductivity is found to be due to the high Mo d-band density of states (DOS) at E_F resulting from the unusual large charge transfer of Mo electrons to the chalcogen sites. There is also a large charge transfer from the metal site to the cluster (≈2 electrons in Sn and Eu) giving essentially no occupied conduction bands, for example, at the Eu site and a divalent ion isomer shift in very good agreement with the experiments of Dunlap et al. The conduction-electron DOS at the Eu site is found to be reduced by an order of magnitude from its metallic state value - in close agreement with their spin - lattice relaxation rate measurements. This low conduction-electron DOS yields very weak coupling of the 4f electrons to the conduction electrons and only a very weak Ruderman-Kittel-Kasuya-Yosida magnetic interaction showing why all the Chevrel rare-earth compounds - except Ce and Eu - are superconducting despite their having large local magnetic moments. The unusually high upper critical fields, H_c2, in these materials is found to be due to the unusully flat energy bands near F_F. The ferromagnetic (spin polarized) results for the Eu- and Gd-compounds show a net small but positive magnetic moment on the metal site and a small but negative induced spin magnetic moment on the Mo site in the Eu compound. Fermi-contact contributions to the hyperfine field are calculated and found to be in good agreement with the Eu Mössbauer results and the negative NMR Knights shift results of Fradin et al. These results demonstrate theoretically for the first time the validity of the Fischer et al. and Fradin et al. conclusion that the Jaccarino-Peter mechanism is responsible for the large increase in the H_c2 when large concentrations of Eu magnetic impurities are substituted in SnMo₆S₈. Finally, calculated Stoner factors for the paramegnetic phase and spin magnetization densities for the ferromagnetic phase are used to discuss qualitatively the origin of the different behavior observed for GdMo₆S₈ and EuMo₆S₈.     

Ab initio study of pressure-induced magnetic transition in manganese pnictides

We report a density functional calculation on the NiAs-type Mn-based pnictides. The total energy as a function of volume is obtained by means of self-consistent tight-binding linear muffin–tin orbital method by performing spin and non-spin polarized calculation. From the present study, we predict a magnetic-phase transition from ferromagnetic (FM) to non-magnetic (NM) around 49 and 35.7 GPa for MnAs and MnSb, respectively. The pressure-induced transition is found to be a second-order transition. The band structure and density of states (DOS) are plotted for FM and NM states. Apart from this the ground-state properties like magnetic moment, lattice parameter and bulk modulus are calculated and are compared with the available results. Under large volume expansion these compounds exist in zinc-blende (ZB) structure, which shows half metallicity. The magnetic moment and equilibrium lattice constants for ZB structure are obtained as well as band structure and DOS are presented.     

Density-of-state oscillation of quasiparticle excitation in the spin density wave phase of (TMTSF)2ClO4

Systematic measurements of the magnetocaloric effect, heat capacity, and magnetic torque under a high magnetic field up to 35 T are performed in the spin density wave (SDW) phase of a quasi-one-dimensional organic conductor (TMTSF)2ClO4. In the SDW phase above 26 T, where the quantum Hall effect is broken, rapid oscillations (ROs) in these thermodynamic quantities are observed, which provides clear evidence of the density-of-state (DOS) oscillation near the Fermi level. The resistance is semiconducting and the heat capacity divided by temperature is extrapolated to zero at 0 K in the SDW phase, showing that all the energy bands are gapped, and there is no DOS at the Fermi level. The results show that the ROs are ascribed to the DOS oscillation of the quasiparticle excitation.     

Theoretical studies on the electronic structure and magnetic properties of Cu(2,5-dmpz)Cl2

First-principles calculations have been performed to study the electronic structure, the metallic and magnetic properties of Cu(2,5-dmpz)Cl₂. The calculations are based on the density functional theory (DFT) with the generalized gradient approximation (GGA) and the full-potential-linearized-augmented plane wave (FPLAPW) method. The total energy, magnetic moment, density of states (DOS) and electronic band structure are calculated. The results reveal that the compound has a stable semiconductive antiferromagnetic (AFM) ground state and a semiconductive ferromagnetic (FM) metastable state, which is in good agreement with the experimental results. Based on the spin distribution and the DOS, it is found that the spin magnetic moment is mainly from the Cu²⁺, and with relative small contribution from Cl, N atoms.     

Sensitivity analysis of the modulated photocurrent method

This study presents a simulation that is used to determine the sensitivity of the phase shift analysis of the modulated photocurrent method to the differences in the fine scale structures in the density of states (DOS) distributions. Four DOS distributions are considered and the expected data are obtained. The results show that the modulated photocurrent method is very sensitive to such fine features in the DOS distributions. A comparison is also made with the sensitivity of other techniques commonly used in the determination of the DOS profiles.