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81.
First principles studies based on density functional theory (DFT) calculations within the generalized gradient approximations (GGA) and GGA + U approach using the full-potential, augmented plane wave + local orbitals (APW + lo) method, as implemented in the WIEN2k code, have been used to investigate the structural, electronic and magnetic properties of spinel-structure LiV2O4, in particular regarding the heavy fermion (HF) behaviour. The calculations were performed for ferromagnetic, anti-ferromagnetic, and ferrimagnetic configurations using two kinds of magnetic structures (tetragonal and rhombohedral). The GGA results showed that the Fermi energy lies in the V 3d (t2g) bands with 1.5 electrons per V atom occupying this band, and the V 3d bands are separated by a ~1.9 eV energy gap from the O 2p bands and further split into t2g and eg bands with a ~1.0 eV energy gap, which are in good agreement with the photoelectron spectra. The GGA + U method indicates that the ground state of LiV2O4 is the tetragonal anti-ferromagnetic configuration with metallic character, and ferromagnetic order character at slightly higher energy, which is consistent with experimental result. The geometric frustration and hybridization between 3d (V) and 2p (O) could induce spin fluctuation and help to explain the instability of specific heat, susceptibility and HF behaviour. 相似文献
82.
First-principles calculations showed that the thermodynamic stability of β-based ordered η2-AlCu phase doped with Fe is due to iron substitution in the copper sublattice (FeCu), which corresponds to the maximum number of Fe–Al bonds in the first cubic coordination polyhedron. This iron localisation leads to stable ω-like atomic displacements and pentagonal Al-nets in the (010) plane of η2-AlCu(Fe). This phase with iron substituting copper (e/a?=?1.925) is an energetically preferred η-based non-canonical approximant of the icosahedral phase (e/a?=?1.86). The energy gain for the FeCu position is determined by strong covalent Fe3d–Al3p bonding, while there is a weak Fe3d–Cu4s3d hybridisation for the FeAl substitution. Using a composite cluster model, we demonstrate that short-range order in the pretransition state of the β-Al–Cu–Fe solid solution observed prior to the precipitation of η-phase is stabilised due to formation of Fe–Al bonds in the first cubic coordination polyhedron of the composite cluster. 相似文献
83.
84.
AbstractThe pressure dependence of the structural, elastic, electronic and thermal properties of Kondo insulator SmB6 have been systematically studied by density functional theory combined with the quasi-harmonic Debye model. The calculated structure at zero pressure is in good agreement with the available experimental results at low temperature. The obtained elastic constants, bulk modulus and shear modulus indicate that SmB6 is mechanically stable and behaves in a brittle manner under the applied pressure 0–20 GPa, consistent with available experimental data. In addition, the elastic-relevant properties, Young’s modulus and the Poisson ratio manifest that increasing pressure results in an enhancement in the stiffness of the compound. It is found that unlike temperature, pressure has little effect on the heat capacity of SmB6. What more important is that we observed an insulator to metal phase transition at about 5.5 GPa through the disappearance of the band gap, well consistent with the experimental data. This transition has little effect on the physical properties of SmB6. 相似文献
85.
86.
The amounts of decreased charge at Al sites of Al-based (Al–Pd–Cr–Fe, Al–Si–Mn, and Al–Re–Si) and at Zn sites of Zn-based (Zn–Mg–Zr) quasicrystals and approximant crystals were estimated. The evaluation was done by comparisons between chemical shifts experimentally observed by soft-X-ray emission spectroscopy and the amount of valence charge obtained by Bader analysis for first principle calculations of reference materials (Al, α-Al2O3, Zn, and ZnO). Decreased charges at Al sites of Al-based quasicrystals and at Zn sites of Zn-based quasicrystals were evaluated to be 1.0–2.5 e–/atom and 1.1–1.2 e–/atom, respectively. A covalent bonding nature alloy of Al–Re–Si also showed a decrease in valence charge at Al sites. 相似文献
87.
In this review, we describe general ideas of the LDA+DMFT method which merges dynamical mean-field theory (DMFT) and density functional theory (in particular the local density approximation (LDA)). Nowadays, the LDA+DMFT computational scheme is the most powerful numerical tool for studying physical properties of real materials and chemical compounds. It incorporates the advantage of DMFT to treat the full range of local dynamical Coulomb correlations and the ability of band methods to describe material-specific band dispersion caused by the lattice periodicity. We briefly discuss underlying physical ideas of LDA+DMFT and its mathematical implementation. Then different algorithms applied to solution of the DMFT impurity problem are briefly described. We then give examples of successful applications of the LDA+DMFT method to study spectral and magnetic properties of recently synthesized compounds like pnictide superconductors as well as classic charge-transfer systems NiO and MnO. 相似文献
88.
针对车辆行进中,红外热像仪拍摄的视频序列存在复杂的随机抖动,提出基于BRISK特征点匹配的运动估计算法,计算出高精度全局运动矢量,同时对于特征点匹配时出现误匹配及场景中存在前景运动物体的情况,采用模糊聚类法分离全局运动和局部运动,提高了算法的鲁棒性。提出了基于Kalman粒子滤波算法,有效实现了复杂扫描运动和随机抖动的分离,并利用双线性插值法进行图像补偿。采用快速图像拼接法进行未定义区域处理,实现了图像全景输出。还利用车载红外热像仪实际拍摄的红外视频进行了稳像实验。实验结果表明,视频序列获得了很好的稳像效果,能够满足实际应用要求。 相似文献
89.
We systematically studied the influence of magnetic field on zero-line modes (ZLMs) in graphene and demonstrated the physical origin of their enhanced robustness by employing nonequilibrium Green’s functions and the Landauer–Büttiker formula. We found that a perpendicular magnetic field can separate the wavefunctions of the counter-propagating kink states into opposite directions. Specifically, the separation vanishes at the charge neutrality point and increases as the Fermi level deviates from the charge neutrality point and can reach a magnitude comparable to the wavefunction spread at a moderate field strength. Such spatial separation of oppositely propagating ZLMs effectively suppresses backscattering and is more significant under zigzag boundary condition than under armchair boundary condition. Moreover, the presence of magnetic field enlarges the bulk gap and suppresses the bound states, thereby further reducing the scattering. These mechanisms effectively increase the mean free paths of the ZLMs to approximately 1 μm in the presence of a disorder. 相似文献
90.