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ÎÒÔÚ°ïÖúÀï×ÐϸÓÖÕÒÁËһϣ¬ÕÒµ½ÁËÏà¹Ø¹«Ê½£¬¿ÉÊÇÀïÃæµÄÁ¿µÄ˵Ã÷»¹ÊDz»ÄÜÈÃÎҵóöÎüÊÕϵÊýµÄµ¥Î»ÊÇɶ¡£ÎÒÔÚ5.0µÄOptical properties->Definition of optical constantsÏ¿´µ½Á˹«Ê½£¬ÄÚÈÝÈçÏ£¨¹«Ê½²»ÖªµÀÔõôÄܸãÉÏÁË£¬ºÇºÇ£©£ºCASTEP can calculate the optical properties of solids that are due to electronic transitions.

In general, the difference in the propagation of an electromagnetic wave through vacuum and some other material can be described by a complex refractive index, N:

Eq. CASTEP 48



In vacuum N is real, and equal to unity. For transparent materials it is purely real, the imaginary part being related to the absorption coefficient by:

Eq. CASTEP 49



The absorption coefficient indicates the fraction of energy lost by the wave when it passes through the material, so that the intensity at the distance x from the surface is I(x)=I(0)exp(-2¦Ð¦Çx), where I(0) is the intensity of the incident light.

The reflection coefficient can be obtained for the simple case of normal incidence onto a plane surface by matching both the electric and magnetic fields at the surface:

Eq. CASTEP 50



However, when performing calculations of optical properties it is common to evaluate the complex dielectric constant and then express other properties in terms of it. The complex dielectric constant, ¦Å(¦Ø), is given by:

Eq. CASTEP 51



and hence the relation between the real and imaginary parts of the refractive index and dielectric constant is:

Eq. CASTEP 52



Another frequently used quantity for expressing optical properties is the optical conductivity, ¦Ò(¦Ø):

Eq. CASTEP 53



Optical conductivity is usually used to characterize metals, however CASTEP is aimed more toward the optical properties of insulators and semiconductors. The main difference between the two is that intraband transitions play important role in the IR part of the optical spectra of metals and these transitions are not considered at all in CASTEP.

A further property that can be calculated from the complex dielectric constant is the energy loss function. It describes the energy lost by an electron passing through a homogeneous dielectric material and is given by:

Eq. CASTEP 54



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