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Band theory of the electronic properties of solids

W hat is the the ory of band? Solution to the Schrdinge r e quation for a pe riodic pote ntial Populating bands by e le ctrons. m e tals and non-m e tals C om pute r calculations ab initio band structure The e volution of the e le ctronic structure of the pe riodic table of e le m e nts in the crystalline state . Summary: possibilities and limits of band theory

6th SUMMARY: POSSIBILITIES AND LIMITS band theory

Presented in Chapters 2-5 examples of calculations on the electronic structure of the elements, which generally have one atom in the primitive cell. Of course, the band theory formalism covers the case of a number of different atoms in the cell, which allows the calculation of the chemical compounds and alloys arranged. For the substances obtained numerous results, which are not present due to the lack of space. It has long been carried out a calculation of the electronic properties of the surface of pure crystals. best results of the calculations agree with the experiment for metals. The accuracy of calculations allowed in many cases the "design" on a computer compounds which then only have been produced experimentally. Values of cohesive energy and elastic constants are played with moderate accuracy of 10%, while those with good accuracy in the order of 1%, fixed networks are played. Description of complex electronic properties of semiconductors is very successful band theory. For semiconductor discordances for calculations from first principles are greater than for metals, for example, stadardowe calculation gives the value of the energy gap of silicon less than two experimental. When you need to recreate the exact shape of the bands are useful semiempirical methods. fundamental restrictions apply to systems where the theory breaks down band. We should mention:

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(I) the disordered structure. potential periodicity assumption is that the results of band theory may be wrong for a non-crystalline structure of condensed matter such as interest disordered, amorphous materials, structures or kwazikrysztay modulated. For systems not apply Bloch theorem - jednoelektronowym states can not have a value kwazipdu . There are theoretical methods allowing to calculate the band structures of alloys and other disordered if electrons are delocalized states. Band theory breaks down, however, if the random fluctuations cause the location of potential electronic states ( Anderson localization ). (Ii) the impact of network elestycznoci The lattice band theory, by the potential U ( r ), affects the electrons, and the formalism of the theory does not foresee the impact of electrons on the network. Interaction of an electron or hole to the network can lead to samopuapkowania: charged particle accompanied by local deformation creates little mobility networks POLARON . Such "trapped" Media consumption is one of the reasons insulators distinguish from "good" semiconductors. (No coincidence that most of the important tech semiconductor crystallizes in a very "rigid" structure of the diamond.) (Iii) non-trivial effects of electron-electron interaction. Taking into account the electron-electron interaction with the exchangecorrelation potential is substantially effective as long as they cause only quantitative changes in band structure, and does not change the quality of the physical image. Such as, for example, the effects induced Mott localization . For this reason, doubtful value to calculate the band structure of insulators. You can calculate the band structure of NaCl, for example, so that it does not explain the experimental facts hardly any,

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12/9/12

Band theory of the electronic properties of solids

example, so that it does not explain the experimental facts hardly any, even the cohesive energy can be accurately calculated from the classical electrostatic interaction of ions on the + and Cl - . (Iv) rare earths and actinides. isolated atoms of the elements is characterized by partially filled level, respectively, 4 f and 5 f . Rare earths and actinides and their compounds with the "normal" range of metals have not fully understood phenomena. For example, the phenomenon of "heavy fermions" lies in the fact that the measured values the masses effective in some compounds (UBE 13 , of

Ceal 3 ) is a factor of 10 3 times higher than the free electron mass. Band theory of such growth can not be explained. So far, there is no good theory takes into account the coexistence of localized electrons 4 f or 5 f electrons and itinerant bands. (V) the effect of temperature. discrete translational symmetry of the crystal is disturbed under the influence of temperature, due to the vibration of atoms around the equilibrium position. In most cases, the influence of temperature can be seen as a small disturbance band structure. However, it must be recalled that the claims relate to density functional theory, the ground state, ie T = 0 K. As a result, there is no coming out of the first principles, calculation methods and the melting temperature ferromagnetic Curie temperature. Limitations of band theory does not change the fact that it remains the most important tool as a qualitative understanding and quantitative calculation of properties of condensed matter , such as property optical, thermal, magnetic, electrical and even mechanical . Works best for crystalline metals and semiconductors, but it is also a necessary starting point for the description of the electronic structure of materials that do not have discrete translational symmetry and phenomena "do not fit" in the image jednoelektronowym.

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