Chemical bonding as well as structural,electronic and optical properties of CsPbF3 are calculated using the highly accurate full potential linearized augmented plane-wave method within the framework of density functio...Chemical bonding as well as structural,electronic and optical properties of CsPbF3 are calculated using the highly accurate full potential linearized augmented plane-wave method within the framework of density functional theory(DFT).The calculated lattice constant is found to be in good agreement with the experimental results.The electron density plots reveal strong ionic bonding in Cs-F and strong covalent bonding in Pb-F.The calculations show that the material is a direct and wide bandgap semiconductor with a fundamental gap at the R-symmetry point.Optical properties such as the real and imaginary parts of the dielectric function,refractive index,extinction coefficient,reflectivity,optical conductivity and absorption coefficient are also calculated.Based on the calculated wide and direct bandgap,as well as other optical properties of the compound,it is predicted that CsPbF_(3) is suitable for optoelectronic devices and anti-reflecting coatings.展开更多
The photodetachment of H-near a hard wall is investigated with linear polarized laser light travelling in arbitrary direction θL with respect to the z axis. An analytical formula for the total cross section is derive...The photodetachment of H-near a hard wall is investigated with linear polarized laser light travelling in arbitrary direction θL with respect to the z axis. An analytical formula for the total cross section is derived using semi-classical closed orbit theory, which consists of two terms, i.e., the smooth background term and the oscillatory term with an extra factor 2(θL). This factor controls oscillations in the total photodetachment cross section. The amplitude of oscillation is maximum at θL = 0 when the laser polarization direction is perpendicular to the wall and it approaches zero at θL = π /2when the laser polarization direction is parallel to the wall. It is also observed that the total cross section depends on the source–wall distance and it reduces to a free space case when the wall is at infinite distance from the source.展开更多
The electron flux oscillations in photo-detachment of a non-collinear tri-atomic anion have been studied by taking each atom of the system as a coherent source of detached-electron wave. These electron waves traversin...The electron flux oscillations in photo-detachment of a non-collinear tri-atomic anion have been studied by taking each atom of the system as a coherent source of detached-electron wave. These electron waves traversing along three different trajectories result in a quantum interference. An analytical expression of detached-electron flux is evaluated for various detached-electron energies and for different geometrical shapes of the system. The results show that the electron flux distributions exhibit molecular shape-induced oscillatory structures. These oscillations are explained using the semi- classical closed-orbit theory; the outgoing electron waves produced from one center are propagated in the vicinity of the sources at other centers. It is also observed that in a particular case our non-collinear tri-atomic system reduces to the collinear tri-atomic system recently published.展开更多
The photodetachment of a homo-nuclear linear tetra-atomic negative molecular ion is studied theoretically for an arbitrary laser polarization.An expression for the total cross section is obtained by using an extended ...The photodetachment of a homo-nuclear linear tetra-atomic negative molecular ion is studied theoretically for an arbitrary laser polarization.An expression for the total cross section is obtained by using an extended version of the two center model,where each center acts as a source of coherent photodetached-electron waves.Strong oscillations on observation plane,placed at a large distance from the ion,are observed.The amplitude of these oscillations is maximum when the laser polarization is parallel to the molecular axis.Furthermore,the amplitude decreases as the angle between the laser polarization and molecular axis increases and consequently vanishes when they are perpendicular to each other.It is also found that if the distance between the adjacent centers is very small or very large,then the ampplitude of oscillations is negligibly small.展开更多
The photodetachment of a hydrogen negative ion (H^(-)) near a hard spherical surface is investigated by using the theoretical imaging method.The surface is oriented in such a fashion that the laser polarization direct...The photodetachment of a hydrogen negative ion (H^(-)) near a hard spherical surface is investigated by using the theoretical imaging method.The surface is oriented in such a fashion that the laser polarization direction is perpendicular to the principal axis of the spherical surface.Analytical expressions are derived for the detachedelectron flux and photodetachment cross section.Strong interference patterns are observed in the detachedelectron flux,while no visible oscillations are found in the photodetachment cross section.展开更多
Photo-detached electron spectra from a hypothetical linear tetra-atomic negative ion is obtained.A plane polarized laser parallel to the axis of the molecular ion is used to knock off the loosely bound electron.The sp...Photo-detached electron spectra from a hypothetical linear tetra-atomic negative ion is obtained.A plane polarized laser parallel to the axis of the molecular ion is used to knock off the loosely bound electron.The spectrum of the detached-electron flux shows strong interference peaks,while the number of peaks increases with the increase in the photon energy.Strong oscillations are also observed in the total photodetachment cross section spectrum.The frequency of the oscillations increases with the increase in the distance between the successive atoms d in the linear chain.These quantum interference effects vanish for very large d or very high photon energy.展开更多
Photodetachment spectra from a linear tetra-atomic negative ion is investigated by treating the detached-electron wave function quantum mechanically.A plane polarized laser light,perpendicular to the axis of the ion,i...Photodetachment spectra from a linear tetra-atomic negative ion is investigated by treating the detached-electron wave function quantum mechanically.A plane polarized laser light,perpendicular to the axis of the ion,is used to detach the electron from the ion.Analytical expressions for the electron flux and total photodetachment cross section are derived.The electron flux on screen shows strong-energy-dependent oscillations with different frequencies.The total cross section of the tetra-atomic negative ion reduces the cross section of mono-atomic,diatomic and triatomic negative ions for high energy photons,while for low energy photons it becomes four times the cross section of mono-atomic negative ions.展开更多
文摘Chemical bonding as well as structural,electronic and optical properties of CsPbF3 are calculated using the highly accurate full potential linearized augmented plane-wave method within the framework of density functional theory(DFT).The calculated lattice constant is found to be in good agreement with the experimental results.The electron density plots reveal strong ionic bonding in Cs-F and strong covalent bonding in Pb-F.The calculations show that the material is a direct and wide bandgap semiconductor with a fundamental gap at the R-symmetry point.Optical properties such as the real and imaginary parts of the dielectric function,refractive index,extinction coefficient,reflectivity,optical conductivity and absorption coefficient are also calculated.Based on the calculated wide and direct bandgap,as well as other optical properties of the compound,it is predicted that CsPbF_(3) is suitable for optoelectronic devices and anti-reflecting coatings.
基金financial support of the Higher Education Commission of Pakistan for this work under Startup Research Grant Project (No. IPFP/HRD/HEC/2014/1641)
文摘The photodetachment of H-near a hard wall is investigated with linear polarized laser light travelling in arbitrary direction θL with respect to the z axis. An analytical formula for the total cross section is derived using semi-classical closed orbit theory, which consists of two terms, i.e., the smooth background term and the oscillatory term with an extra factor 2(θL). This factor controls oscillations in the total photodetachment cross section. The amplitude of oscillation is maximum at θL = 0 when the laser polarization direction is perpendicular to the wall and it approaches zero at θL = π /2when the laser polarization direction is parallel to the wall. It is also observed that the total cross section depends on the source–wall distance and it reduces to a free space case when the wall is at infinite distance from the source.
文摘The electron flux oscillations in photo-detachment of a non-collinear tri-atomic anion have been studied by taking each atom of the system as a coherent source of detached-electron wave. These electron waves traversing along three different trajectories result in a quantum interference. An analytical expression of detached-electron flux is evaluated for various detached-electron energies and for different geometrical shapes of the system. The results show that the electron flux distributions exhibit molecular shape-induced oscillatory structures. These oscillations are explained using the semi- classical closed-orbit theory; the outgoing electron waves produced from one center are propagated in the vicinity of the sources at other centers. It is also observed that in a particular case our non-collinear tri-atomic system reduces to the collinear tri-atomic system recently published.
文摘The photodetachment of a homo-nuclear linear tetra-atomic negative molecular ion is studied theoretically for an arbitrary laser polarization.An expression for the total cross section is obtained by using an extended version of the two center model,where each center acts as a source of coherent photodetached-electron waves.Strong oscillations on observation plane,placed at a large distance from the ion,are observed.The amplitude of these oscillations is maximum when the laser polarization is parallel to the molecular axis.Furthermore,the amplitude decreases as the angle between the laser polarization and molecular axis increases and consequently vanishes when they are perpendicular to each other.It is also found that if the distance between the adjacent centers is very small or very large,then the ampplitude of oscillations is negligibly small.
文摘The photodetachment of a hydrogen negative ion (H^(-)) near a hard spherical surface is investigated by using the theoretical imaging method.The surface is oriented in such a fashion that the laser polarization direction is perpendicular to the principal axis of the spherical surface.Analytical expressions are derived for the detachedelectron flux and photodetachment cross section.Strong interference patterns are observed in the detachedelectron flux,while no visible oscillations are found in the photodetachment cross section.
文摘Photo-detached electron spectra from a hypothetical linear tetra-atomic negative ion is obtained.A plane polarized laser parallel to the axis of the molecular ion is used to knock off the loosely bound electron.The spectrum of the detached-electron flux shows strong interference peaks,while the number of peaks increases with the increase in the photon energy.Strong oscillations are also observed in the total photodetachment cross section spectrum.The frequency of the oscillations increases with the increase in the distance between the successive atoms d in the linear chain.These quantum interference effects vanish for very large d or very high photon energy.
文摘Photodetachment spectra from a linear tetra-atomic negative ion is investigated by treating the detached-electron wave function quantum mechanically.A plane polarized laser light,perpendicular to the axis of the ion,is used to detach the electron from the ion.Analytical expressions for the electron flux and total photodetachment cross section are derived.The electron flux on screen shows strong-energy-dependent oscillations with different frequencies.The total cross section of the tetra-atomic negative ion reduces the cross section of mono-atomic,diatomic and triatomic negative ions for high energy photons,while for low energy photons it becomes four times the cross section of mono-atomic negative ions.
