Diatomic-chain dispersion relation with equal springs

For alternating masses $m,M$ at spacing $d$, equal nearest-neighbour spring constants $K$, and cell length $2d$, a two-component normal mode givesThe minus sign is the acoustic phonon branch and the plus sign is the optical phonon branch. For $M>m$ the edge frequencies are $\sqrt{2K/M}$ and $\sqrt{2K/m}$, leaving a gap. At $k=0$ they are zero and $\sqrt{2K(1/m+1/M)}$.

In an alternating-mass chain with nearest-neighbour spacing $a$ and cell length $2a$, the inter-sublattice Bloch coupling is proportional to $\cos qa$. At the first-zone edge $q=\pi /(2a)$ it vanishes. For $M>m$, the acoustic edge mode moves only the heavy sublattice and the optical edge mode only the light one. Their frequency difference is $\sqrt{2\alpha /m}-\sqrt{2\alpha /M}$. At long wavelength the acoustic displacements are in phase, whereas the optical mode has zero centre-of-mass displacement.

For alternating masses $m_A,m_B$, nearest-neighbour spacing $a$ and equal spring constants $\alpha$, the zone-centre optical angular frequency and acoustic group velocity obeyTherefore $\alpha =m_A{m}_B{\omega }_{\mathrm{op}}^2(0)/[2(m_A+m_B)]$ and $a=v_s\sqrt{(m_A+m_B)/(2\alpha )}$. These infer effective model parameters from a measured intercept and initial slope of a phonon dispersion relation. Fitting a real polar crystal to a nearest-neighbour scalar model does not guarantee that every measured point or its structural spacing is reproduced exactly.