Questions tagged [phonon-density-of-state]

For questions about the calculation of phonon density of states (DoS) or the theories involved in them.

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7
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1answer
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Can we translate vibrational frequencies at q-points to vibrational frequencies of atoms?

Lattice dynamics codes like phonopy output vibrational frequencies at q-points. Can we get data of vibrational frequencies for each of the atoms in the supercell? (...
10
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0answers
167 views

Phonon density of states as a function of frequency vs energy [closed]

Lattice dynamics codes like Phonopy output density of states, $g_{(\omega)}$, as a function of frequency. Since $\int g_{(\omega)}d\omega$ is the number of states ...
12
votes
1answer
83 views

Phonon density of states in statistical thermodynamics

Phonon density of states (DoS), $g_{(\omega_i)}$, help understand the distribution of states across frequencies of vibration. $\int g_{(\omega_i)}d\omega_i =$ the number of states between $\omega_i$ ...
16
votes
1answer
1k views

What do negative phonon frequencies signify?

Negative frequencies "in general" mean the direction of displacement is reverse to that in positive frequencies. Does it mean two frequencies with opposite signs but the same magnitude give ...
6
votes
0answers
66 views

Odd/even q-point mesh in harmonic phonon density of states (DoS) calculations [closed]

Total DoS for two different q-point grids, $100\times100\times100$ and $101\times101\times101$, are graphed above. The DoS for $63\times63\times63$, $65\times65\times65$, $71\times71\times71$, $72\...
10
votes
1answer
110 views

Phonon dispersion and phonon DOS

A follow up question for this question. What are the different properties that can be deduced from a phonon dispersion curve and Phonon DOS? Also if possible explain how to deduce them?
8
votes
1answer
141 views

Should all q-points in the first Brillouin zone be sampled in phonon density of states calculations?

For electronic density of states (DoS) calculations with VASP, it is recommended that VASP's internal symmetry routine is turned ...
6
votes
1answer
60 views

Obtaining phonon density of states from Density Functional Theory

From Statistical Mechanics obtain an expression for the heat capacity of a solid is given by1: \begin{equation} \tag{1} {C_V}\left( T \right) = k\int\limits_0^\infty {\frac{{{{\left( {uv} \right)}^2}{...