杂质P对α-Fe中刃型位错上扭折电子结构的影响

利用离散变分方法和DMol方法,研究了P对bcc Fe中［100］(010)刃型位错上扭折电子结构的影响,计算了杂质偏聚能、原子间相互作用能、电荷密度及态密度.计算结果表明：微量P引入体系后,电荷发生了重新分布,P原子得到电子,其周围Fe原子失去电子,由于P原子的3p轨道与近邻Fe原子的3d4s4p轨道之间杂化,使P原子与近邻Fe原子间有较强的相互作用,不利于扭折的迁移,使位错运动受阻,有利于材料强度的提高.同时,杂质P原子与基体原子间的成键主要是d,p轨道起作用,使得它们之间的成键有较强的方向性,有可能 关键词： 电子结构 刃型位错 扭折 杂质元素     

杂质P对α-Fe中刃型位错上扭折电子结构的影响

利用离散变分方法和DMol方法，研究了P对bcc Fe中［100］(010)刃型位错上扭折电子结构的影响，计算了杂质偏聚能、原子间相互作用能、电荷密度及态密度.计算结果表明：微量P引入体系后，电荷发生了重新分布，P原子得到电子，其周围Fe原子失去电子，由于P原子的3p轨道与近邻Fe原子的3d4s4p轨道之间杂化，使P原子与近邻Fe原子间有较强的相互作用，不利于扭折的迁移，使位错运动受阻，有利于材料强度的提高.同时，杂质P原子与基体原子间的成键主要是d，p轨道起作用，使得它们之间的成键有较强的方向性，有可能     

碳掺杂闭口硼氮纳米管场发射第一性原理研究

运用第一性原理研究了闭口硼氮纳米管（BNNT）顶层掺碳体系（C@BNNT）的电子场发射性能.结果表明：随外电场增强,C@BNNT电子结构变化显著,态密度（DOS）向低能方向移动;碳原子的局域态密度（LDOS）在费米能级附近明显增大;赝能隙、最高占据分子轨道（HOMO）/最低未占据分子轨道（LUMO）能隙减小;体系电荷移向帽端.DOS,HOMO/LUMO及Mulliken电荷分析一致表明,与BNNT相比,C@BNNT电子场发射性能显著改善,且C@BN_moreNT性能更优. 关键词： 碳掺杂 硼氮纳米管 电子场发射 第一性原理     

碲镉汞材料中Hg空位缺陷的第一性原理研究

利用基于第一性原理的全电子势线性缀加平面波方法计算了在碲镉汞材料中Hg空位所引起的晶格弛豫以及空位对周围原子成键机制的影响.通过成键过程中电荷密度的变化以及电荷转移的讨论，论述了碲镉汞材料Hg空位引起的弛豫以及这种弛豫产生的主要原因.通过态密度的计算和分析，发现Hg空位的形成将导致第一近邻阴离子Te的5s态能量向高能端移动了055eV，并借助Te 5s态电荷密度与成键电荷密度的计算结果，分析了引起该能态能量平移的主要原因.通过带边态密度变化以及Kohn-Sham(KS)单电子能级的计算和分析，得出了Hg 关键词： 碲镉汞 Hg空位 线性缀加平面波方法     

N-M(Cd,Mg)共掺闭口氧化锌纳米管场发射第一性原理研究

采用基于密度泛函理论的第一性原理计算方法, 分别研究了N掺杂和N-M(Cd, Mg)共掺(9, 0)型闭口氧化锌纳米管(ZnONT)的几何结构和场发射性能.结果表明: N原子能够提高体系帽端结构的稳定性; 随外加电场增强, 体系的态密度向低能方向移动, 最高占据分子轨道(HOMO)-最低未占据分子轨道(LUMO)能隙及有效功函数变小, 电荷向帽端聚集程度愈高. 体系态密度/局域态密度, HOMO/LUMO, 能隙及Mulliken电荷分析一致表明, N-Cd共掺可提高ZnONT的场发射性能, N-Mg共掺反而抑制其电子发射. 关键词： 第一性原理 ZnO纳米管 场发射 共掺杂     

LixFePO4(x=0.0, 0.75, 1.0)电子结构与弹性性质的第一性原理研究

采用基于密度泛函理论的第一性原理研究方法,计算了不同嵌锂态Li_xFePO₄(x=0,0.75,1.0)的电子结构. 对于橄榄石型Li_xFePO₄正极材料,虽然Fe3d电子在费米能级附近相互交错,但由于受晶体场作用的限制,并不能真正成为自由电子,Fe3d电子对体系的导电性没有很大贡献,而Fe—O键在低能成键区形成p-d杂化的局域态共价键对稳定合金骨架具有重要作用. 随着锂离子的脱 关键词： 锂离子电池 4')" href="#">LiFePO₄ 电子结构 弹性性质     

1T-NbSeTe电子结构的角分辨光电子能谱

过渡金属二硫族化物因其广泛存在超导、电荷密度波等新奇的物理现象成为了近些年来凝聚态物理研究中的一大热点,同时这也为研究超导和电荷密度波等电子序之间的相互作用提供了典型的材料体系.本文利用角分辨光电子能谱对1T结构的NbSeTe单晶进行系统的研究,揭示了其电子结构.沿高对称方向的能带测量发现, 1T-NbSeTe布里渊区M点附近存在一个范霍夫奇点,能量位于费米能以下约250 meV处.对能带色散的仔细分析发现该体系中没有明显电子-玻色子(声子)耦合带来的能带扭折.基于上述实验结果,对过渡金属二硫族化物中电荷密度波和超导的产生以及1T-NbSeTe中电荷密度波和超导被抑制的可能原因进行了讨论.     

碳掺杂硼氮纳米管电子场发射的第一性原理研究

对闭口硼氮纳米管（BNNT）顶层掺碳体系,运用第一性原理研究了电子场发射性能.结果表明,掺碳的BNNT体系电子结构变化显著;外电场愈强,体系态密度向低能端移动幅度愈大,且最高占据分子轨道（HOMO）/最低未占据分子轨道（LUMO）能隙愈小.体系态密度和局域态密度,HOMO和LUMO及其能隙分析一致表明,各种碳掺杂体系中C_eqBNNT的场发射性能最佳. 关键词： 硼氮纳米管 碳掺杂 第一性原理     

难熔元素钨在NiAl位错体系中的占位及对键合性质的影响

用第一性原理离散变分方法研究了难熔元素钨(W)在金 属间化合物NiAl<100>(010)刃型位错体系中的占位以及对键合性质的影响, 计算了纯位错体系和掺杂体系的能量参数(结合能、 杂质偏聚能及原子间相互作用能)、 态密度和电荷密度分布. 体系结合能和杂质偏聚能的计算结果表明: 难熔元素W优先占据Al格位. 此外,由于难熔元素W的4d轨道与近邻基体原子Ni的3d轨道和Al的3p轨道的杂化, 使得掺杂体系中难熔元素W与近邻基体原子间的相互作用能加强; 同时难熔元素W与位错芯区近邻基体原子间有较多的电荷聚集, 这表明W与近邻基体原子间形成了较强的化学键. 难熔元素W对NiAl化合物的能量及电子结构有较大的影响, 从而影响位错的运动及NiAl金属间化合物的性能. 关键词： 电子结构 位错 金属间化合物 杂质     

Hg2CuTi型Mn2NiGe合金的电子结构、磁性对压力、四方变形的响应

运用基于密度泛函理论的第一性原理方法,研究了Hg2CuTi型 Mn2NiGe合金的电子结构对外加压力的响应以及Mn2NiGe的电子结构、磁性对四方变形的响应．结果表明：i）随着外加压力的增加,因Ni、Mn原子间距的减小而导致杂化程度的增强,使得态密度整体向低能区域移动,同时,态密度幅度整体略有减小;ii）在由奥氏体相到马氏体相的变形中,同样因Ni、Mn原子间距的减小而导致杂化程度的增强,占据态的态密度向低能区域移动,体系的能量降低,同时,成键态向低能方向移动,反键态向高能方向移动,能带变宽,成键作用加强,最终导致在马氏体相中的稳定性增大;iii）在四方变形过程中,Mn2NiGe总磁矩的变化主要由Ni原子磁矩的变化所产生．     

第一性原理计算MgB2薄膜拉伸对超导电性的影响

应用全势线性响应线性糕模轨道方法计算MgB₂的电子能带结构、声子谱及电声子耦合常数,并讨论MgB₂的超导电性.通过比较MgB₂薄膜双轴拉伸前后超导电性的变化可以看出，随着a轴晶格常数增大和c轴晶格常数减小,声子谱中硼的E_2g声子频率显著下降，使得电声子耦合强度λ和声子对数平均频率ω_ln增强,提高了MgB₂薄 关键词： 超导电性 能带结构 声子频率 电声子耦合     

The superconducting transition in coupled linear chain systems

The superconducting transition and the critical fluctuations of a model system that can pass continuously from one-dimension to three-dimensions are investigated. The transition is brought about by a variable coupling between families of linear chains. First, a Bose lattice-gas is considered, and the Bose-Einstein transition temperature T_BE is calculated as a function of the coupling strength. Second, the temperature T_oz at which the fluctuations in the gap parameter equal the average gap parameter is calculated as a function of the coupling, and is found to behave in a similar way to T_BE. Both these temperatures go continuously to zero as the system becomes one-dimensional while T_c calculated in mean-field theory does not vanish in this limit.It is found that for coupling parameters believed to be characteristic of some superconductors possessing the A-15 crystal structure, such as Nb₃Sn, the system is essentially three-dimensional (3D) as far as superconducting properties are concerned; but critical fluctuations may be somewhat enhanced, in particular when the electronic density of states is not very large.     

Effect of pressure on transition temperature of Rb3C60 fullerides

Electronic structure parameters play a significant role in fullerides leading to a superconducting state. Relevant electronic parameter as renormalized Coulomb repulsive parameter μ* and the attractive electron-phonon coupling strength λ are obtained within the dielectric function formalism for random phase approximation. As a first step, the superconducting transition temperature is deduced within the framework of McMillan approximation and strong coupling results using the widely spread phonon spectrum. In view of the importance of Coulomb screening for doped fullerides, the influence of pressure and volume on T _c are estimated to be within the range of experimental values. The isotope and dopant effects are also discussed. It is noticed that the high-T _c , the huge pressure effect, negative pressure derivative of T _c and positive volume derivative of T _c in alkali intercalated fullerides are dictated by the properties of Coulomb and on-ball-C₆₀ high energy intramolecular modes.     

Dynamical mean-field approach to materials with strong electronic correlations

We review recent results on the properties of materials with correlated electrons obtained within the LDA+DMFT approach, a combination of a conventional band structure approach based on the local density approximation (LDA) and the dynamical mean-field theory (DMFT). The application to four outstanding problems in this field is discussed: (i) we compute the full valence band structure of the charge-transfer insulator NiO by explicitly including the p-d hybridization, (ii) we explain the origin for the simultaneously occuring metal-insulator transition and collapse of the magnetic moment in MnO and Fe₂O₃, (iii) we describe a novel GGA+DMFT scheme in terms of plane-wave pseudopotentials which allows us to compute the orbital order and cooperative Jahn-Teller distortion in KCuF₃ and LaMnO₃, and (iv) we provide a general explanation for the appearance of kinks in the effective dispersion of correlated electrons in systems with a pronounced three-peak spectral function without having to resort to the coupling of electrons to bosonic excitations. These results provide a considerable progress in the fully microscopic investigations of correlated electron materials.     

Quantum-gas model estimate for wide range of superconducting critical temperatures

A quantum mechanical model requiring only strong quantum interaction for a charged particle gas estimates the superconducting transition temperature for wide-ranging states of matter. A general equation is derived which estimates the critical temperatureT _c the energy gap, and the coherence length for the classical metallic superconductors, heavy-electron superconductors, the perovskites, metallic hydrogen, and neutron stars. Estimates forT _c , the coherence length, and the energy gap which are model independent for coupling mechanisms agree well with accepted values for these materials. Estimates are made for threedimensional quasi-two and quasi-one-dimensional states.     

First-principles prediction of half-metallic ferromagnetism in Cd(TM)O2 (TM=Cr, Mn, Fe, Co, Ni) compounds

We report the electronic structure of Cd(TM)O₂ (TM=Cr, Mn, Fe, Co, Ni) in the chalcopyrite structures. From this study we find that Cd(TM)O₂ is a half-metallic ferromagnetic compound. From the energy consideration we find that Cd(TM)O₂ is more stable in chalcopyrite structure rather than in rock salt structure. A careful analysis of the spin density reveals the ferromagnetic coupling between the p-d states and the cation dangling-bond p states, which is believed to be responsible for the stabilization of the ferromagnetic phase. The calculated heat of formation, bulk modulus and cohesive energy are reported.     

Structure and superconductivity in the ternary silicide CaAlSi

Using the linear response-linearized Muffin-tin orbital (LR-LMTO) method, we study the electronic band structure, phonon spectra, electron-phonon coupling and superconductivity for c-axis ferromagnetic-like (F-like) and antiferromagnetic-like (AF-like) structures in ternary silicide CaAlSi. The following conclusions are drawn from our calculations. If Al and Si atoms are assumed to arrange along the c axis in an F-like long-range ordering (-Al-Al-Al-and-Si-Si-Si-), one could obtain the ultrasoft B_1g phonon mode and thus very strong electron-phonon coupling in CaAlSi. However, the appearance of imaginary frequency phonon modes indicates the instability of such a structure. For Al and Si atoms arranging along the c axis in an AF-like long-range ordering (-Al-Si-Al-), the calculated electron-phonon coupling constant is equal to 0.8 and the logarithmically averaged frequency is 146.8 K. This calculated result can correctly yield the superconducting transition temperature of CaAlSi by the standard BCS theory in the moderate electron-phonon coupling strength. We propose that an AF-like superlattice model for Al (or Si) atoms along the c direction may mediate the inconsistency estimated from theory and experiment, and explain the anomalous superconductivity in CaAlSi.      

Superconductivity of topological matters induced via pressure

By applying pressure on the topological insulator Bi₂Te₃ single crystal, superconducting phase was found without a crystal structure phase transition. The new superconducting phase is under the pressure range of 3 GPa to 6 GPa. The high pressure Hall effect measurements indicated that the superconductivity caused by bulk hole pockets. The high pressure structure investigations with synchrotron X-ray diffraction indicated that the superconducting phase is of similar structure to that of ambient phase structure with only slight change with lattice parameter and internal atomic position. The topological band structures indicate the superconducting phase under high pressure remained topologically nontrivial. The results suggested that topological superconductivity can be realized in Bi₂Te₃ due to the proximity effect between superconducting bulk states and Diractype surface states. We also discussed the possibility that the bulk state could be a topological superconductor.     

Phenomenological theory of the s-wave state in superconductors without an inversion center

In materials without an inversion center of symmetry the spin degeneracy of the conducting band is lifted by an antisymmetric spin orbit coupling (ASOC). Under such circumstances, spin and parity cannot be separately used to classify the Cooper pairing states. Consequently, the superconducting order parameter is generally a mixture of spin singlet and triplet pairing states. In this paper we investigate the structure of the order parameter and its response to disorder for the most symmetric pairing state (A₁). Using the example of the heavy Fermion superconductor CePt₃Si, we determine characteristic properties of the superconducting instability. Depending on the type of the pairing interaction, the gap function is characterized by the presence of line nodes. We show that this line nodes move in general upon temperature. Such nodes would be essential to explain recent low-temperature data of thermodynamic quantities such as the NMR-T₁ ^-1, London penetration depth, and heat conductance. Moreover, we study the effect of (non-magnetic) impurity on the superconducting state.