Electronic structure of the Sr2MgSi2O7:Eu persistent luminescence material

The electronic structures of the distrontium magnesium disilicate (Sr₂MgSi₂O₇(:Eu²⁺)) materials were studied by a combined experimental and theoretical approach. The UV-VUV synchrotron radiation was applied in the experimental study while the electronic structures were investigated theoretically by using the density functional theory. The structure of the valence and conduction bands and the band gap energy of the material as well as the position of the Eu²⁺ 4f ground state were calculated. The calculated band gap energy (6.7 eV) agrees well with the experimental value of 7.1 eV. The valence band consists mainly of the oxygen states and the bottom of the conduction band of the Sr states. The calculated occupied 4f ground state of Eu²⁺ lies in the energy gap of the host though the position depends strongly on the Coulomb repulsion strength. The position of the 4f ground state with respect to the valence and conduction bands is discussed using the theoretical and experimental evidence available.     

Terahertz electroluminescence under conditions of shallow acceptor breakdown in germanium

The spectrum of spontaneous terahertz electroluminescence was obtained near the breakdown threshold of a shallow acceptor (Ga) in germanium. The emission spectra were recorded by the Fourier spectroscopy method at a temperature of ～5.5–5.6 K. The emission spectrum exhibits narrow lines with maxima at ～1.99 THz (8.2 meV) and ～2.36 THz (9.7 meV), corresponding to the optical transitions of nonequilibrium holes from the excited impurity states to the ground state of impurity center. A broad line with a maximum at ～3.15 THz (13 meV) corresponding to the hole transitions from the valence band to the impurity ground state is also seen in the spectrum. The contribution of the hole transitions from the states of the valence band increases upon an increase in the electric-field strength. Simultaneously, the optical transitions of nonequilibrium holes between the subbands of the valence band appear in the emission spectrum. The integral terahertz-emission power is ～17 nW per 1 W of the input power.     

On the splitting of the exciton ground state in silicon

The exciton ground state in silicon is calculated taking into accoun the effect of the split-off valence band. We show that this effect is very important. The anisotropy splitting of the ground state is found to be 0.32 meV, while a previous analysis, which neglected the split-off band, gave 0.46 meV. The new result is in good agreement with recent experimental data.     

Electron-hole droplets in strained Ge and Si

The effect of the non-parabolicity of the valence band on the electron-hole droplets in Si and Ge under a large uniaxial stress is discussed. It is found that this stress-induced band feature helps to lower the ground state energy of the droplet relative to that of the free excitons.     

Prediction of an excitonic ground state in InAs/InSb quantum dots

Using atomistic pseudopotential and configuration-interaction many-body calculations, we predict an excitonic ground state in the InAs/InSb quantum-dot system. For large dots, the conduction band minimum of the InAs dot lies below the valence band maximum of the InSb matrix. Due to quantum confinement, at a critical size calculated here for various shapes, the gap E(g) between InAs conduction states and InSb valence states vanishes. Strong electron-hole correlation effects are induced by the spatial proximity of the electron and hole wave functions, and by the lack of strong (exciton unbinding) screening, afforded by the existence of discrete 0D confined energy levels. These correlation effects overcome E(g), leading to the formation of a biexcitonic ground state (two electrons in InAs and two holes in InSb) being energetically more favorable (by approximately 15 meV) than the dot without excitons.     

GaAs/AlGaAs超晶格的光致发光

在室温下测量了GaAs/A l0.3Ga0.7As超晶格的光致发光,发现在波长λ=761 nm处存在一较强的发光光峰,此发光峰目前尚未见报道。经理论分析表明,此峰是量子阱中的第一激发态电子与受主空穴复合发光。实验还观测到在λ=786 nm处,λ=798 nm处和λ=824 nm处分别存在一发光峰,分析表明λ=786 nm处的发光峰为量子阱阱中费米能级附近的电子与轻空穴复合发光;λ=798 nm处的发光峰为量子阱内的基态电子到轻空穴的复合发光;λ=824 nm处的发光峰为阱中激子复合复合发光。理论计算与实验结果符合的很好。     

Polarization of valence band holes in the (Ga,Mn)as diluted magnetic semiconductor

We report on direct measurements of the impurity band hole polarization in the diluted magnetic semiconductor (Ga,Mn)As. The polarization of impurity band holes in a magnetic field is strongly enhanced by antiferromagnetic exchange interaction with Mn ions. The temperature dependence of the hole polarization shows a strong increase of this polarization below the Curie temperature. We show that the ground state of the impurity band is formed by uniaxial stress split F=+/-1 states of antiferromagnetically coupled Mn ions (S=5/2) and valence band holes (J=3/2). The gap between the Mn acceptor related impurity band and the valence band is directly measured in a wide range of Mn content.     

Interpretation of far-infrared absorption spectra in germanium

The high resolution far-infrared absorption spectra of free excitons in germanium are analyzed for the first time using a model which accurately includes both the anisotropy of the valence and condition bands and the degeneracy of the valence band. The observed structure is in good agreement with the calculated transitions between the anisotropy split ground state and the various p-like excited states.     

Theory of core photoemission spectra in CeO2

By using the Anderson model with a filled valence band, we calculate the core photoemission spectra of CeO₂, and compare them with experimental results. It is shown that in the ground state of CeO₂ the 4?⁰ and 4?¹ configurations are mixed strongly due to the large hybridization between the 4? states and the valence band. In the final state of the photoemission, the 4?¹ and 4?² configurations are also mixed strongly due to the final state interaction coming from a core hole potential and the large hybridization. The fractional intensity of the 4?⁰ photoemission peak is considerably different from the weight of the 4?⁰ configuration in the ground state because of the strong final state interaction.     

Electron and hole spectra of silicon quantum dots

In the framework of perturbation theory, the first several one-particle energies and wave functions for electrons and holes (six for each) in spherical silicon quantum dots are obtained in the envelope function approximation (kp method). It is shown that the model of an isotropic dispersion relation with the mean reciprocal effective mass is applicable for the ground state of holes in the valence band. Anisotropy of the dispersion relation, which takes place for bulk semiconductors, becomes significant for the electron ground state in the conduction band as well as for all excited (both electron and hole) states.     

Ultrarelativistic electron-hole pairing in graphene bilayer

We consider the ground state of an electron-hole graphene bilayer composed of two independently-doped graphene layers when a condensate of spatially separated electron-hole pairs is formed. In the weak coupling regime the pairing affects only the conduction band of the electron-doped layer and the valence band of the hole-doped layer, thus the ground state is similar to an ordinary BCS condensate. At strong coupling, an ultrarelativistic character of the electron dynamics reveals itself and the bands which are remote from Fermi surfaces (valence band of electron-doped layer and conduction band of hole-doped layer) are also affected by the pairing. Analysis of the instability of the unpaired state shows that s-wave pairing with band-diagonal condensate structure, described by two gaps, is preferable. The relative phase of the gaps is fixed, however at weak coupling this fixation diminishes allowing gapped and soliton-like excitations. The coupled self-consistent gap equations for these two gaps are solved at zero temperature in the constant-gap approximation and in the approximation of a separable potential. It is shown that, if the characteristic width of the pairing region is of the order of magnitude of the chemical potential, then the value of the gap in the spectrum is not much different from the BCS estimation. However if the pairing region is wider, then the gap value can be much larger and depends exponentially on its energy width.     

Er，Yb和Hf同位素的基态占有率（英文）

应用严格求解的Nilsson 平均场加推广对力模型,在同时考虑质子-质子和中子-中子间对力相互作用的情况下,对稀土区的152-164Er,154-166Yb 和156-168Hf 核素的结合能、奇偶能差、低激发态转动惯量等基态性质进行系统的统一描述。通过计算结果与实验数值比较分析显示,对力相互作用在阐明以上核素能谱的基态性质中起到了关键的作用。应用拟合上述物理量所确定的模型参数,对156-162Yb 核素基态中价核子配成角动量J = 0,1,… ,12的价核子对占有率的计算结果显示,配成角动量为偶数价核子对的占有率远远高于配成角动量为奇数价核子对的占有率,其数值结果揭示了配成角动量为S,D和G的价核子对在所考虑的核素基态性质中占主导地位。The Nilsson mean-field plus extended-pairing model for deformed nuclei is applied to describe the ground-state properties of selected rare-earth nuclei. Binding energies, even-odd mass differences, moments of inertia for the ground-state band of 152-164Er, 154-166Yb, and 156-168Hf are calculated systematically in the model employing both proton-proton and neutron-neutron pairing interactions. In comparison with the corresponding experimental data, it is shown that for these rare-earth nuclei, pairing interaction is crucial in elucidating the properties of the ground state. With model parameters determined by fitting the energies of these states, ground-state occupation probabilities of valence nucleon pairs with angular momentum J =0,1, …,12 for even-even 156-162Yb are calculated. It is inferred that the occupation probabilities of valence nucleon pairs with even angular momenta are much higher than those of valence nucleon pairs with odd angular momenta. The results clearly indicate that S, D, and G valence nucleon pairs dominate in the ground state of these nuclei.     

The Electronic and Lattice Structures of the Groundand the Polaron States of Polymer Poly (Phenylene Vinylene) (PPV)

The electronic and lattice structures of poly (phenylene vinylene) (PPV) are studied theoretically. Both the electron-electron and electron-phonon interactions are taken into account in the Pariser-Parr-Pople model. The electronic band and the lattice structure of the ground state and the polaronic state are calculated by means of the unrestricted Hartree-Fock method. In the ground state, there exist eight bands in PPV including four valence bands and four conduction bands, and the benzenes can be considered to be rigid. The polaron induces the split of energy bands. There are four localized electronic states within the energy gap. The defect of the polaron appears to extend over about 5 units. The benzenes are strongly affected by the electron-phonon interaction. Our calculation for the energy band structure of the ground and polaron states are consistent with experimental absorption spectra. The results of our calculation show that the electron-phonon and inter-site electron-electron interactions play an important role in determining the electronic and lattice structures.     

The Electronic and Lattice Structures of the Ground and the Polaron States of Polymer Poly (Phenylene Vinylene) (PPV)

The electronic and lattice structures of poly (phenylene vinylene) (PPV) are studied theoretically. Both the electron-electron and electron-phonon interactions are taken into account in the Pariser-Parr-Pople model. The electronic band and the lattice structure of the ground state and the polaronic state are calculated by means of the unrestricted Hartree-Fock method. In the ground state, there exist eight bands in PPV including four valence bands and four conduction bands, and the benzenes can be considered to be rigid. The polaron induces the split of energy bands. There are four localized electronic states within the energy gap. The defect of the polaron appears to extend over about 5 units. The benzenes are strongly affected by the electron-phonon interaction. Our calculation for the energy band structure of the ground and polaron states are consistent with experimental absorption spectra. The results of our calculation show that the electron-phonon and inter-site electron-electron interactions play an important role in determining the electronic and lattice structures.     

Impurity optical absorption in parabolic quantum well

Optical absorption in GaAs parabolic quantum well in the presence of hydrogenic impurity is considered. The absorption coefficient associated with the transitions between the upper valence subband and donor ground state is calculated. The impurity ground state wave function and energy are obtained using the variational method. Dependence of the absorption spectra on impurity position in quantum well was investigated. It is shown, that along with quantum well width decrease the absorption threshold shifts to higher frequencies. Results obtained within frames of parabolic approximation are compared with results for rectangular infinite-barrier quantum well case. The acceptor state → conduction band transitions considered as well.     

Excitation spectrum of the lithium acceptor in CdTe and estimation of the valence band parameters

The infrared absorption of lithium doped CdTe shows sharp lines in the energy range 30–80 meV which are attributed to electronic transitions from the ground state to the excited states in the lithium acceptor and LO phonon assisted transitions. This excitation spectrum is analyzed using the theory of Baldereschi and Lipari what leads to a determination of the Luttinger valence band parameters.     

Antibonding ground state of holes in double vertically coupled Ge/Si quantum dots

The existence of the antibonding ground state of holes in artificial molecules, which are formed by the vertically coupled Ge/Si quantum dots, has been proved experimentally. This phenomenon is absent in natural molecules and double quantum dots containing electrons. It is a consequence of spin-orbit interaction and deformation effects in the valence band of vertically aligned quantum dots.     

用半经验CNDO/INDO方法计算离子晶体中的电子态

本文报道在分子簇(MC)模型的框架内,用半经验CNDO/INDO方法对离子晶体及其点缺陷的电子态进行计算。引用计算分子结构的CNDO/INDO程序加以改造,使之适合于离子晶体及其点缺陷的计算。在此基础上,计算了LiF,NaF,LiCl,NaCl四种晶体的价带宽、禁带宽、有效离子电荷等参数和F色心基态能级的位置。所得结果与以前报道的各种计算和实验结果进行了比较。 关键词：     

Electronic structure of CeRhX (X = Sn,In)

Electronic structure of the compounds CeRhIn and CeRhSn have been studied by the X-ray photoemission spectroscopy (XPS) and ab initio band structure calculations. CeRhSn shows the non-Fermi liquid characteristics at low temperatures, while CeRhIn exhibits a Fermi-liquid ground state. At ambient temperature the XPS data reveal an intermediate valence state of Ce ions in both systems. The Ce core-level XPS spectra are very similar and indicate the strong coupling of the Ce 4f and the conduction band states (Δ ≈ 100 meV). The valence band spectra we interpret with the help of ab initio calculations as well as using the results for the reference compounds LaRhIn and LaRhSn. The comparative analysis of the theoretical band structures and charge density plots reveal the changes in chemical bonding and the hybridization between the Ce 4f and the other valence states introduced by the replacement of In by Sn atoms. The more covalent character of the chemical bonding in the stannides is in line with the smaller thermal expansion. Finally, for CeRhIn we found a typical temperature dependence of the crystal lattice, while CeRhSn shows distinct anomaly at about 120 K, presumably related to the change in planar Ce–Rh bonds.     

Manganese silicide single crystal and films deposited on Si(1 1 1): A comparative spectroscopic study

A comparative experimental study is presented of the electronic properties of MnSi films grown on Si(1 1 1) and of MnSi single crystals, using X-ray absorption spectroscopy (XAS), and core level and valence band photoemission spectroscopy (PES). No significant differences in the electronic structure of the two systems can be found.Absorption measurements on the Mn 2p threshold show a mixed valence ground state, where the multiplet structure is washed out by the hybridisation of the Mn 3d states with the Si sp states. These results are also confirmed by photoemission (PE) spectra from the valence band and the Mn 3s, 3p and 2p core levels.Strong attention has been paid to the effect of contamination. The occurrence of multiplet effects in the absorption spectra indicates unambiguously the localisation of the Mn 3d electrons in Mn-O bonds, which strongly influences the electronic properties of these systems.