Optical Phonons in Single Atom Crystals: Unraveling the Mystery

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Discussion Overview

The discussion centers around the existence and characteristics of optical phonons in single atom crystals, particularly focusing on silicon. Participants explore the implications of crystal symmetry, atomic arrangements, and phonon modes in the context of both theoretical and practical aspects of solid-state physics.

Discussion Character

  • Exploratory
  • Technical explanation
  • Conceptual clarification

Main Points Raised

  • One participant questions the existence of optical phonons in single atom crystals, noting that traditional understanding suggests they require multiple types of atoms in a unit cell.
  • Another participant argues that while the symmetry of silicon does not preclude optical transitions, the small deformation potentials and dipole moments result in low transition intensities.
  • A different viewpoint highlights that the <111> direction in silicon features varying atomic spacings, leading to different spring constants, which can be analyzed similarly to systems with multiple masses.
  • It is noted that the total number of phonon modes corresponds to the number of atoms, and that even mono-atomic structures can exhibit complex lattices with multiple atoms per lattice point.
  • One participant clarifies that silicon crystallizes in a diamond lattice, which contains two atoms in its primitive cell, contrasting it with simpler monoatomic lattices like iodine.

Areas of Agreement / Disagreement

Participants express differing views on the conditions under which optical phonons can exist in single atom crystals, indicating that multiple competing perspectives remain without a clear consensus.

Contextual Notes

The discussion involves assumptions about crystal symmetry, atomic arrangements, and the definitions of phonon modes, which may not be universally agreed upon. The implications of these factors on the existence and behavior of optical phonons in single atom crystals remain unresolved.

BeauGeste
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I thought optical phonons only existed in crystals with two or more types of atoms in a unit cell. But I keep reading references of optical phonons in single atom crystals, like silicon.
What's the deal here?
 
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The crystal symmetry, O_h doesn't eliminate the possibility of optical transitions in Si, but the deformation potentials and dipole mements in silicon are very small yeilding quite small transition intensities.
 
<111> direction in silicon has two different spacings between atoms and thus two spring constants. The eigenvalue equation sets up the same as if there were two different masses.
 
Remember that the total number of phonon modes is equal to the number of atoms. The number of distinct wave-vectors possible is equal to the number of lattice sites. There are therefore a number of different modes at each wavevector equal to the number of atoms per lattice site.

Even in mono-atomic structures, you can have a non-trivial lattice (not a simple cubic) and so have more than one atom per lattice point.
 
To put it differently, silicium cristallizes in the diamond lattice. A primitive cell of the diamond lattice contains two atoms. Compare this to some simpler monoatomic lattice, e.g. I_2 (Iodine).
 

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