Electronic,structural and magnetic properties of TbO under pressure: FP-LAPW study

ABSTRACT

Using the framework of the density functional theory, we calculated electronic, magnetic and structural properties of terbium oxide (TbO) in rocksalt (RS), cesium chloride (CsCl) and zincblende (ZB). Full potential linearized augmented plane wave (FP-LAPW) method within the local spin density approximation (LSDA) and generalized gradient (PBE-GGA) approximations are used. Magnetic and non-magnetic calculations are performed and a modified version of Becke and Johnson (mBJ) exchange potential has been used to calculate the band gaps. We found that, although TbO is stable in a ferromagnetic state, it is stable in RS phase at ambient condition. Both LSDA and PBE-GGA calculations revealed that the three structures are metallic. However, using the mBJ calculation, it is clear that RS and CsCl phases of TbO compound are metallic, while ZB phase is found to be an insulator in the spin-up case and a semiconductor in the spin-down case at ambient pressure.     

Intrinsic anisotropy of the effective acoustic properties in metafluids made of two-dimensional cylinder arrays

Within a unified theoretical framework, we extract the omnidirectional effective acoustic parameters for the metafluid consisting of isotropic fluid cylinders embedded in an isotropic fluid background. Besides the analytical formulas for the effective parameters reported previously, i.e., the bulk modulus and the mass density perpendicular to the cylinders, we also derive a simple expression for the effective mass density parallel to the cylinders. As expected, these two effective mass densities are not identical and constitute an anisotropic density tensor. Such intrinsic anisotropy can be engineered much stronger than the pure in-plane anisotropy induced by either anisotropic lattices or anisotropic scatterers.     

Modeling of chemical tracer transport in the atmospheric environment and its impact on the global climate

Continental regions are experiencing rapid environmental changes due to expansion of industrial activities and land uses in different types of agricultural productions, burning of fossil fuels, etc., which lead to the emanation of huge amount of smog aerosol particulates and chemicals in the atmosphere. Information about these chemical tracers has been found from Indian Ocean Experiment (INDOEX), Intergovernmental Panel for Climate Change (IPCC) assessment reports as well as from other sources. The results of these computations may be interpreted by the chemical tracer transport model. In this paper, we have used a global atmospheric model in which the optical properties and the concentrations of the chemical tracers and aerosols have been incorporated. The aerosols and chemicals are transported in the atmospheric environment by the model cumulus convection and through the model semi-Lagrangian advection process . Thus, they are globally distributed along with the wind flow. The model has been used in studying the impact of the tropospheric chemical perturbations on the global environment.     

N巴黎势和可能的p共振态(英文)

通过求解N巴黎光学势的复薛定谔方程,研究了N系统的近阈束缚和共振行为,得到了一个p系统的13P0共振态.发现其能量和宽度与最近BES用Breit Wigner(B W)公式分析J/ψ→γp衰变的实验数据给出的结果相容.讨论了这一结果的含义及进一步研究的建议.     

Scattering states of Woods–Saxon interaction in minimal length quantum mechanics

We propose a very simple approach to deal with the problems of the modified Schrödinger equation due to minimal length and thereby solve the minimal length Schrödinger equation in the presence of a non-minimal Woods–Saxon interaction. The transmission and reflection coefficients are reported as well.     

Theoretical study of the electronic structure of LiNa and LiNa<Superscript>+</Superscript> molecules

Adiabatic potential energy, spectroscopic constants, dipole moments, and vibrational levels of the lowest electronic states of the alkali dimer LiNa molecule dissociating into Na (3s, 3p, 4s, 3d, and 4p) + Li (2s, 2p, 3s, and 3p) in ^1,3Σ, ^1,3Π, and ^1,3Δ symmetries are presented. Adiabatic results are also reported for ²Σ, ²Π, and ²Δ electronic states of the molecular ion LiNa⁺ dissociating into Li (2s, 2p, 3s, and 3p) + Na⁺ and Li⁺  + Na(3s, 3p, 4s, 3d, and 4p). We use an ab initio approach involving a non-empirical pseudopotential for the Li (1s²) and Na (1s²2s²2p⁶) cores and core valence correlation correction. A very good agreement is obtained for some lowest states of the LiNa and LiNa⁺ molecules for spectroscopic constants with the available theoretical works. The existence of numerous avoided crossings between electronic states of ²Σ and ²Π symmetries is related to the charge transfer process between the two ionic systems Li⁺Na and LiNa⁺.     

Energy dependence of electron mobility in metallic nanowires

We study the electron drift mobility in a metallic nanowire (at low temperature) as a function of both electron energy and electrochemical potential from considerations relative to energy-dependent conductance and carrier spatial density. In fact, a mathematical expression for the electron mobility, when electronic energy equals Fermi energy (resonant states), valid for negative values of the electrochemical potential is derived.     

关于克劳修斯方法对可逆和不可逆过程(循环)的处理

介绍了克劳修斯方法对可逆和不可逆过程(循环)的处理,提出了处理不可逆过程的方法,论证了处理方法与克劳修斯方程的一致性,论述了克劳修斯方法的实质和意义;简单介绍了熵的另一个导出方法,比较了两种方法对绝热过程的处理,指出克劳修斯方法存在一个假设条件.     

Mechanics of atoms interacting with a carbon nanotorus: optimal configuration and oscillation behaviour

In this paper, we investigate a carbon nanotorus as a caged molecular structure interacting with an atom. Assuming that the atom is located along the central axis perpendicular to the torus, the interaction energy of the system is determined using the continuum approximation together with the Lennard-Jones potential. This approach avoids the intensive computational calculations that are involved in other modelling approaches. Numerical results are presented in terms of dimensionless variables. The results show that the optimal major radius of the torus has a linear relationship with its minor radius when the atom is symmetrically situated along the torus axis. When the atom is offset from this axis, the minimum energy location shifts away from the centre as the ratio of the major and minor radii exceeds the value of 0.90. Finally, the oscillatory behaviour for the carbon atom is investigated. Our findings predict a novel nano-oscillator which can produce frequencies in the gigahertz range.     

Symmetry-improved CJT effective action

The formalism introduced by Cornwall, Jackiw and Tomboulis (CJT) provides a systematic approach to consistently resumming non-perturbative effects in Quantum Thermal Field Theory. One major limitation of the CJT effective action is that its loopwise expansion introduces residual violations of possible global symmetries, thus giving rise to massive Goldstone bosons in the spontaneously broken phase of the theory. In this paper we develop a novel symmetry-improved CJT formalism for consistently encoding global symmetries in a loopwise expansion. In our formalism, the extremal solutions of the fields and propagators to a loopwise truncated CJT effective action are subject to additional constraints given by the Ward Identities due to global symmetries. By considering a simple O(2)$\mathbb{O}(2)$ scalar model, we show that, unlike other methods, our approach satisfies a number of important field-theoretic properties. In particular, we find that the Goldstone boson resulting from spontaneous symmetry breaking of O(2)$\mathbb{O}(2)$ is massless and the phase transition is a second-order one, already in the Hartree–Fock approximation. After taking the sunset diagrams into account, we show how our approach properly describes the threshold properties of the massless Goldstone boson and the Higgs particle in the loops. Finally, assuming minimal modifications to the Hartree–Fock approximated CJT effective action, we calculate the corresponding symmetry-improved CJT effective potential and discuss the conditions for its uniqueness for scalar-field values away from its minimum.