磁化等离子体环境对氢原子能级结构的影响

本文通过非微扰求解薛定谔方程, 研究了强磁场磁化的等离子体环境中的原子能级结构和辐射动力学过程. 在较宽的磁场强度范围和等离子体屏蔽参数范围内, 给出了氢原子基态以及低激发态的能级、辐射跃迁能量和振子强度等重要的原子参数, 定量地描述了强磁场和等离子体屏蔽共同作用的综合效应. 相关的结果有助于增进对极端环境下原子光谱结构的认识, 在等离子体光谱诊断和天文光谱观测方面有一定的借鉴意义. 关键词： 强磁场 CWDVR谱方法 能级结构 振子强度     

椭球坐标下求解强磁场中的氢原子

在椭球坐标系下,采用B样条基组方法计算了磁场范围在0-1000 a.u.下氢原子低能态能量以及实验室磁场下(几个特斯拉)氢原子里德堡态的能级,得到了至少9位有效数值的高精度能谱并与文献中的精确结果进行了比较.本文方法为精确计算强磁场下原子能谱提供了一个新的选择方案.     

微扰法计算中等强磁场中氢原子的能级

本文在考虑氢原子轨道运动磁矩与磁场之间、自旋磁矩与磁场之间和感生磁矩与外磁场之间的相互作用的基础上,根据角动量和球谐函数的性质,应用简并态微扰方法研究了在中等强磁场中氢原子的能级,给出了计算中等强磁场中氢原子的一级近似能级的方法,具体计算了23.5126≤B≤1.881728×10~4T范围内氢原子n=2的各能级的数值,结果与有关文献给出的理论计算值是相近的,表明本文所给出的方法是简单的、计算结果是正确的.     

微扰法计算中等强磁场中氢原子的能级

本文在考虑氢原子轨道运动磁矩与磁场之间、自旋磁矩与磁场之间和感生磁矩与外磁场之间的相互作用的基础上,根据角动量和球谐函数的性质,应用简并态微扰方法研究了在中等强磁场中氢原子的能级,给出了计算中等强磁场中氢原子的一级近似能级的方法,具体计算了 T范围内氢原子 的各能级的数值,结果与有关文献给出的理论计算值是相近的,表明本文所给出的方法是简单的、计算结果是正确的。     

椭球坐标下求解强磁场中的氢原子

在椭球坐标系下，采用B样条基组方法计算了磁场范围在0—1000 a．u．下氢原子低能态能量以及实验室磁场下（几个特斯拉）氢原子里德堡态的能级，得到了至少9住有效数值的高精度能谱并与文献中的精确结果进行了比较。本文方法为精确计算强磁场下原子能谱提供了一个新的选择方案。     

用Sturmian基函数展开法计算强磁场中钠原子Rydberg能级

该文讨论了如何采用Ｓｔｕｒｍｉａｎ基函数展开法计算强磁场中碱原子的能级，并用该方法具体计算了钠原子Ｒｙｄｂｅｒｇ态在４．２Ｔ（特斯拉）均匀恒定磁场中的能级，对处理强场混合区的非氢原子的理论方法进行了大胆的探索。     

用玻尔理论统一处理氢原子、电子偶素和氦原子基态能级

用玻尔氢原子理论处理氢原子和电子偶素基态的方法,在假定了氦原子基态的经典模型后,给出了氦原子基态能级和半径,并与实验和量子力学变分法计算的结果作比较,说明玻尔氢原子理论对氦原子基态能级的计算有一定的意义.     

在均匀强磁场中氢原子塞曼效应久期方程的简化公式

在均匀强磁场中,当氢原子的哈密顿量中B2项不能忽略时,氢原子的库仑场对称性遭到破坏,能级简并被全部解除.在应用变分法和数值法计算氢原子的能级过程中,计算十分复杂,而应用微扰法求解氢原子的能级,存在解久期方程的n2高阶行列式的困难.本文应用简并态微扰理论和球谐函数的性质,得到久期方程中非零微扰矩阵元普遍表达式.根据非零微扰矩阵元普遍表达式的性质,可以将氢原子塞曼效应久期方程的n2高阶行列式分解成1阶到n阶共n个低阶行列式的乘积,得到氢原子塞曼效应久期方程的简化公式,使得求解均匀强磁场中氢原子塞曼效应能级过程简化.而且由该公式可以得到氢原子在低能态时塞曼效应能级的解析解.根据该久期方程的简化公式计算了n=3氢原子塞曼效应一级近似能级.     

锂原子的高激发态能级计算及其在微波场中的布居动力学过程

利用B样条技术,设计了一种计算高激发原子能级结构的方法,计算了高激发锂原子的能级结构,并研究了里德堡锂原子在微波场中的布居动力学过程。     

问题解答

问:原子能级为何用负值? 答:原子能级是指原子的内能,这是原子内部的势能和它内部运动的动能之和,但原子核内部的能量不在本问题范围之内。至于原子作为一个整体在空间运动的能量是不包括在所说的能级的数值中的。现在举氢原子——结构最简单的原子——为例来解答这里提出的问题。氢原子是一个原子核和一个电子构成的。核带正电,电子带负     

Magnetic duplication and contact printing method

We present a simple and effective method of magnetic duplication. It is based on the printing of a patterned microstructure from a medium with low coercivity into a medium with high coercivity by subjecting both media to the external magnetic field. The prints obtained are studied by magnetic force microscopy and magnetooptic visualisation techniques. The images of duplicated prints show high efficiency of the method. Theoretical estimates of the external magnetic field range suitable for duplication are in good agreement with the magnetic field range obtained in experiment. Numerical calculations of the field distribution during duplication are also presented.     

Green's function calculations of the hyperfine interaction for impurities in metals andfor metallic interfaces

We present local density functional calculations for magnetic impurities andmagnetic monolayers in non-magnetic metals. The calculations employ a multiple scattering (KKR) Green's function method for impurities in the bulk andfor ideal surfaces and interfaces. In particular we discuss the moment formation of 3d and4d impurities in alkali andnoble metals. Special emphasis is put on an accurate calculation of the host polarization around 3d impurities in Cu andPd. While the calculated impurity hyperfine fields in Cu contain rather large errors due to the local density approximation, the induced fields of the Cu atoms agree very well with experiments. We also present similar calculations for magnetic monolayers andthe corre-sponding induced host polarization in Cu andPd.     

Ground states of the hydrogen molecule and its molecular ion in the presence of a magnetic field using the variational Monte Carlo method

ABSTRACT

By using the variational Monte Carlo (VMC) method, we calculated the 1sσ_g-state energies, the dissociation energies, and the binding energies of the hydrogen molecule and its molecular ion in the presence of an aligned magnetic field regime between 0 and 10?a.u. The present calculations are based on using two types of compact and accurate trial wave functions, which are put forward for consideration in calculating energies in the absence of a magnetic field. The obtained results are compared with the most recent accurate values. We conclude that the applications of the VMC method can be successfully extended to cover the case of molecules under the effect of a magnetic field.     

Calculating the distribution of transferred hyperfine fields at the Sn site in tetragonal CeScSi-type RMgSn compounds

We present a simple model based on an isotropic transferred hyperfine field to calculate the transferred hyperfine field distribution at the Sn site of the antiferromagnetic CeScSi-type RMgSn compounds. The calculations correctly reproduce the main features observed in NdMgSn, TbMgSn, DyMgSn, HoMgSn, and ErMgSn. The transferred hyperfine field distributions are remarkably sensitive to the complex magnetic structures in the RMgSn compounds, and can be used to discriminate between competing magnetic structure models.     

Ab initio calculations in a uniform magnetic field using periodic supercells

We present a formulation of ab initio electronic structure calculations in a finite magnetic field, which retains the simplicity and efficiency of techniques widely used in first principles molecular dynamics simulations, based on plane-wave basis sets and Fourier transforms. In addition we discuss results obtained with this method for the energy spectrum of interacting electrons in quantum wells, and for the electronic properties of dense fluid deuterium in a uniform magnetic field.     

Complex magnetic ordering as a driving mechanism of multifunctional properties of Heusler alloys from first principles

First-principles calculations are used to study the structural, electronic and magnetic properties of (Pd, Pt)-Mn-Ni-(Ga, In, Sn, Sb) alloys, which display multifunctional properties like the magnetic shape-memory, magnetocaloric and exchange bias effect. The ab initio calculations give a basic understanding of the underlying physics which is associated with the complex magnetic behavior arising from competing ferro- and antiferromagnetic interactions with increasing number of Mn excess atoms in the unit cell. This information allows to optimize, for example, the magnetocaloric effect by using the strong influence of compositional changes on the magnetic interactions. Thermodynamic properties can be calculated by using the ab initio magnetic exchange parameters in finite-temperature Monte Carlo simulations. We present guidelines of how to improve the functional properties. For Pt-Ni-Mn-Ga alloys, a shape memory effect with 14% strain can be achieved in an external magnetic field.     

Quantum ring states in magnetic field and delayed half-cycle pulses

The present work is dedicated to the time evolution of excitation of a quantum ring in external electric and magnetic fields. Such a ring of mesoscopic dimensions in an external magnetic field is known to exhibit a wide variety of interesting physical phenomena. We have studied the dynamics of the single electron quantum ring in the presence of a static magnetic field and a combination of delayed half-cycle pulse pair. Detailed calculations have been worked out and the impact on dynamics by variation in the ring radius, intensity of external electric field, delay between the two pulses, and variation in magnetic field have been reported. A total of 19 states have been taken and the population transfer in the single electron quantum ring is studied by solving the time-dependent Schrödinger equation (TDSE), using the efficient fourth-order Runge–Kutta method. Many interesting features have been observed in the transition probabilities with the variation of magnetic field, delay between pulses and ring dimensions. A very important aspect of the present work is the persistent current generation in a quantum ring in the presence of external magnetic flux and its periodic variation with the magnetic flux, ring dimensions and pulse delay.     

Magnetic and electric phase control in epitaxial EuTiO(3) from first principles

We propose a design strategy--based on the coupling of spins, optical phonons, and strain--for systems in which magnetic (electric) phase control can be achieved by an applied electric (magnetic) field. Using first-principles density-functional theory calculations, we present a realization of this strategy for the magnetic perovskite EuTiO(3).     

Oscillatory magnetoconductance of narrow quantum waveguides in the presence of inhomogeneous magnetic fields

We present quantum mechanical calculations of magnetoconductance of narrow quantum waveguides in the presence of inhomogeneous perpendicular magnetic field with the use of a model of two coupled tight-binding chains and the transfer-matrix method. The variation of the magnetoconductance with the magnetic flux φ threading one unit cell in the chains for different Fermi energies of the electrons is presented. The effect of magnetically defined ‘barriers’ on the conductance as a function of the Fermi energy is studied in detail for various samples with different magnetically structural configurations. The profile of the conductance depends on the magnitude and the relative direction of the magnetic field piercing the magnetic ‘barriers’. The behaviors of the conductance for the linear-variation and other modulation functions of the magnetic field in a finite region are shown. The abrupt change of the magnetic field in the interface between two adjacent regions causes striking oscillation structures imposed upon the conductance steps. When the magnetic field is varied smoothly (adiabatically) the oscillation structures in the conductance are substantially suppressed and smeared out and finally replaced by the rounded conductance step in the corner. The presence of a magnetically defined cavity in the waveguide leads to pronounced oscillations and the appearance of resonant dip-peak pair in the conductance.     

A novel transport model for the metal-to-insulator transition in quasi-three-dimensional wide quantum wells

We present a systematic study of the magnetic field induced metal–insulator transition in quasi-three-dimensional wide quantum wells by numerical calculations. Depending on carrier density and carrier mobility we observe both a change from metal to insulator-like temperature dependence as well as a magnetic field dependent transition between both regimes.