# Toward a Theory of Orbiton Dispersion in LaMnO3

## I introduction

The fascinating properties of Manganite perovskites have recently been rediscovered . LaMnO<sub>3</sub> has Mn<sup>3+</sup> ions with electronic configuration $`3d^4`$ in the high-spin $`t_{2g}^3e_g^1`$ state. The single electron in the doublet $`e_g`$ level is Jahn-Teller (JT) active. A cubic to orthorhombic distortion  occurs at $`T_{\mathrm{JT}}`$=750K which lifts the degeneracy with alternating sign in alternating cells, and drives orbital ordering : $`x`$ and $`y`$-oriented $`e_g`$ orbitals alternate in the $`xy`$ plane. This cooperative JT transition yields a layer structure which then determines at the much lower Neel temperature ($`T_\mathrm{N}`$=240K) an antiferromagnetic “A-type” (AFA)  spin-ordering with ferromagnetic spin order in the $`xy`$ planes. We believe that the principal term in the Hamiltonian which drives the cooperative JT transition is coupling of Mn orbitals to motions of oxygen atoms along the directions of the (approximately 180) Mn-O-Mn bonds. In a previous paper  we have discussed a model for the JT transition and used this model both to describe the $`T=0`$ phase of pure LaMnO<sub>3</sub> and the formation of small polarons when hole-doped as in La<sub>1-x</sub>Ca<sub>x</sub>MnO<sub>3</sub>. Our model is related to the Rice-Sneddon  model for BaBiO<sub>3</sub>, and was introduced for LaMnO<sub>3</sub> by Millis .

Our calculations are done at $`T`$=0 and $`x`$=0. Previous authors  have studied orbital dynamics using models which omit JT and electron-phonon effects, focussing on dynamics induced by hopping. This leads to complicated orbital dynamics strongly dependent on spin order because of Hubbard and Hund energies. Our model emphasizes a very different kind of physics. Because we take $`U=\mathrm{}`$ and $`x`$=0, there is no hopping and the spins are decoupled from other degrees of freedom. The remaining electron-phonon physics is still very rich, and we think it will be dominant at small $`x`$. Other treatments of the small $`x`$ orbital dynamics exist (see ref.  and papers cited there), but the large ratio $`T_{\mathrm{JT}}/T_\mathrm{N}`$ argues against omitting the electron-phonon physics at small $`x`$.

## II model and ground state

Each cubic cell has 5 degrees of freedom, two electronic and 3 lattice dynamical. The electronic degrees of freedom are occupancies of the Mn $`e_g`$ orbitals. In Van Vleck notation  $`\psi _2`$ and $`\psi _3`$ are the familiar $`x^2y^2`$ and $`3z^2r^2`$ functions. These can be rotated by 45 to an alternative orthogonal basis, the symmetrical pair $`\psi _X`$, $`\psi _Y=(\psi _3\pm \psi _2)/\sqrt{2}`$. These orbitals point in $`x`$ and $`y`$ directions respectively, with a moderately strong lobe in the $`z`$ direction.

Lattice dynamical degrees of freedom are labeled by $`u(\mathrm{}\pm x)`$, $`u(\mathrm{}\pm y)`$, and $`u(\mathrm{}\pm z)`$, which refer to oxygen displacements along the $`x`$, $`y`$, and $`z`$ directions of the oxygen atoms half-way between the Mn atom at site $`\mathrm{}`$ and the next atom in the $`\pm x`$, $`\pm y`$, and $`\pm z`$ directions, respectively. The notation $`u(\mathrm{}x)`$ is equivalent to $`u(\mathrm{}^{}+x)`$ for the Mn site $`\mathrm{}^{}`$, which is translated from $`\mathrm{}`$ by one unit in the $`x`$-direction.

It is convenient to use both the Cartesian labeling given above, and a Van Vleck labeling:

$`\sqrt{3/2}Q_1(\mathrm{})`$ $`=`$ $`[u(\mathrm{}+x)u(\mathrm{}x)]+[u(\mathrm{}+y)u(\mathrm{}y)]+[u(\mathrm{}+z)u(\mathrm{}z)]`$ (1)   
$`Q_2(\mathrm{})`$ $`=`$ $`[u(\mathrm{}+x)u(\mathrm{}x)][u(\mathrm{}+y)u(\mathrm{}y)]`$ (2)   
$`\sqrt{3}Q_3(\mathrm{})`$ $`=`$ $`2[u(\mathrm{}+z)u(\mathrm{}z)][u(\mathrm{}+x)u(\mathrm{}x)][u(\mathrm{}+y)u(\mathrm{}y)]`$ (3)   
Our starting Hamiltonian $``$ has a lattice term $`_\mathrm{L}`$ and an electron-phonon term $`_{\mathrm{ep}}`$. The lattice term does not have a useful expression in the Van Vleck notation, and is best written as

$$_\mathrm{L}=\underset{\mathrm{},\lambda =x,y,z}{}\left(\frac{K}{2}u^2(\mathrm{}+\lambda )+\frac{1}{2M}p^2(\mathrm{}+\lambda )\right).$$
(4)   
On the other hand, the electron-phonon term is best written in Van Vleck operators,

$`_{\mathrm{ep}}`$ $`=`$ $`g{\displaystyle \underset{\mathrm{}}{}}(c_X^{}(\mathrm{}),c_Y^{}(\mathrm{}))\left(\begin{array}{cc}\hfill Q_2(\mathrm{})& \hfill Q_3(\mathrm{})\\ \hfill Q_3(\mathrm{})& \hfill Q_2(\mathrm{})\end{array}\right)\left(\begin{array}{c}c_X(\mathrm{})\\ c_Y(\mathrm{})\end{array}\right)`$ (10)   
$`\sqrt{2}g{\displaystyle \underset{\mathrm{}}{}}Q_1(\mathrm{})\left(c_X^{}(\mathrm{})c_X(\mathrm{})+c_Y^{}(\mathrm{})c_Y(\mathrm{})\right).`$   
In the undoped case, each Mn site is singly occupied; we stay in the subspace where the operator relation

$$c_X^{}(\mathrm{})c_X(\mathrm{})+c_Y^{}(\mathrm{})c_Y(\mathrm{})=1$$
(11)   
holds. The degenerate $`e_g`$ orbitals are defined to have zero energy.

In adiabatic approximation, the ground state of this Hamiltonian has a doubled unit cell and a net average oxygen displacement $`(Q_2(\mathrm{}),Q_3(\mathrm{}))`$ of the type $`Q(\mathrm{cos}\theta ,\mathrm{sin}\theta )\mathrm{exp}(i\stackrel{}{q}\stackrel{}{\mathrm{}})`$. The wave-vector $`\stackrel{}{q}=(\pi ,\pi ,\pi )`$ is favored, but the angle $`\theta `$ in the $`(Q_2,Q_3)`$-plane is undetermined. The observed distortion, of the $`Q_2`$-type ($`\theta =0`$), is fixed by terms left out of our Hamiltonian. Once a $`Q_2`$-type order parameter is established, the wave-vector $`\stackrel{}{q}`$ can equally well be $`(\pi ,\pi ,0)`$, and this is what is observed. The lattice is now bi-partite. We label sites by A when $`\mathrm{exp}(i\stackrel{}{q}\stackrel{}{\mathrm{}})`$ is 1, and by B when it is -1. According to Eqn. 10, the A sites will be occupied by X orbitals and the B sites by Y orbitals. The alternating occupancy of these orbitals on A and B sublattices is shown schematically in Fig. (1).

Oxygen atoms move off-center by $`\pm 2g/K`$, giving a JT distortion $`Q_2=8g/K\mathrm{exp}(i\stackrel{}{q}\stackrel{}{\mathrm{}})`$. This lowers the energy of each occupied orbital by $`8g^2/K=\mathrm{\Delta }`$ and raises the empty orbitals by the same amount. The distortion raises the lattice energy by $`4Ng^2/K`$, which is half the energy lowering of $`8Ng^2/K`$ from Jahn-Teller energy. The lowest electronic excited states (“orbitons”) are misoriented orbitals which cost $`16g^2/K=2\mathrm{\Delta }`$2eV.

## III orbiton Hamiltonian

We are interested in the lowest excited states of the model. We allow vibrations of oxygen atoms around their distorted positions. Therefore we are no longer making the adiabatic approximation. Lattice vibrations will renormalize both the ground state and the orbiton excitations. By flipping an orbital we create an orbital defect. We can define a creation operator $`a^{}(\mathrm{})`$ for the orbital defect on the A site as $`c_Y^{}(\mathrm{})c_X(\mathrm{})`$, and similarly on the B site $`b^{}(\mathrm{})=c_X^{}(\mathrm{})c_Y(\mathrm{})`$. One can show that these operators obey Fermi commutation relations in the subspace of singly occupied sites. Furthermore one can show that on the A sublattice number the operator of the misoriented orbitals $`c_Y^{}(\mathrm{})c_Y(\mathrm{})`$ is the same as $`a^{}(\mathrm{})a(\mathrm{})`$; similarly on the B sublattice $`c_X^{}(\mathrm{})c_X(\mathrm{})`$ is the same as $`b^{}(\mathrm{})b(\mathrm{})`$.

Using these definitions we can rewrite the Hamiltonian Eqns. 4, 10 in terms of the lattice fluctuations $`u(\mathrm{}+\lambda )`$ defined as $`u_0(\mathrm{}+\lambda )+\delta u(\mathrm{}+\lambda )`$, where $`u_0(\mathrm{}+\lambda )=\pm 2g/K`$ in $`x`$ or $`y`$ direction and $`0`$ in the $`z`$ direction.

$`4Ng^2/K+_{\mathrm{ep}}+_\mathrm{L}=`$ $`2`$ $`\mathrm{\Delta }\left({\displaystyle \underset{\mathrm{}A}{}}a^{}(\mathrm{})a(\mathrm{})+{\displaystyle \underset{\mathrm{}B}{}}b^{}(\mathrm{})b(\mathrm{})\right)`$ (12)   
$`+`$ $`{\displaystyle \underset{\mathrm{},\lambda =x,y,z}{}}\left({\displaystyle \frac{K}{2}}\delta u^2(\mathrm{}+\lambda )+{\displaystyle \frac{1}{2M}}p^2(\mathrm{}+\lambda )\right)`$ (13)   
$`+`$ $`2g\left({\displaystyle \underset{\mathrm{}A}{}}\delta Q_2(\mathrm{})a^{}(\mathrm{})a(\mathrm{}){\displaystyle \underset{\mathrm{}B}{}}\delta Q_2(\mathrm{})b^{}(\mathrm{})b(\mathrm{})\right)`$ (14)   
$`+`$ $`g\left({\displaystyle \underset{\mathrm{}A}{}}\delta Q_3(\mathrm{})\left(a^{}(\mathrm{})+a(\mathrm{})\right)+{\displaystyle \underset{\mathrm{}B}{}}\delta Q_3(\mathrm{})\left(b^{}(\mathrm{})+b(\mathrm{})\right)\right)`$ (15)   
The next step is into Fourier space. Define Fourier variables by

$`a(\mathrm{})`$ $`=`$ $`\sqrt{{\displaystyle \frac{2}{N}}}{\displaystyle \underset{k}{}}a_ke^{i\stackrel{}{k}\stackrel{}{\mathrm{}}}`$ (16)   
$`b(\mathrm{})`$ $`=`$ $`\sqrt{{\displaystyle \frac{2}{N}}}{\displaystyle \underset{k}{}}b_ke^{i\stackrel{}{k}\stackrel{}{\mathrm{}}}`$ (17)   
$`\delta u(\mathrm{}+\lambda )`$ $`=`$ $`\sqrt{{\displaystyle \frac{2}{N}}}{\displaystyle \underset{k}{}}\sqrt{{\displaystyle \frac{\mathrm{}}{2M\omega }}}\delta u_{k_\lambda }e^{i\stackrel{}{k}\stackrel{}{\mathrm{}}}`$ (18)   
where $`\delta u_{k_\lambda }=f_{k_\lambda }+f_{k_\lambda }^{}`$, if $`\mathrm{}`$ is on the A sublattice, and otherwise $`\delta u_{k_\lambda }=g_{k_\lambda }+g_{k_\lambda }^{}`$. The Fourier-transformed Hamiltonian has the form

$$=_{\mathrm{orb}}^0+_{\mathrm{ph}}^0+_3(\delta Q_3)+_2(\delta Q_2).$$
(19)   
The first two terms are unperturbed dispersionless orbitons and phonons with energy $`2\mathrm{\Delta }`$ and $`\mathrm{}\omega `$.

$`_{\mathrm{orb}}^0`$ $`=`$ $`2\mathrm{\Delta }{\displaystyle \underset{k}{}}\left(a_k^{}a_k+b_k^{}b_k\right)`$ (20)   
$`_{\mathrm{ph}}^0`$ $`=`$ $`\mathrm{}\omega {\displaystyle \underset{k,\lambda =x,y,z}{}}\left(f_{k_\lambda }^{}f_{k_\lambda }+g_{k_\lambda }^{}g_{k_\lambda }\right)`$ (21)   
The last two terms give the coupling of orbiton density to quantum fluctuations of the lattice of the $`\delta Q_3`$-type and $`\delta Q_2`$-type.

$`_3(\delta Q_3)`$ $`=`$ $`\kappa _3{\displaystyle \underset{k}{}}\left[\left(a_k^{}+a_k\right)\left(A_1(k)+A_1^{}(k)\right)+\left(b_k^{}+b_k\right)\left(A_2(k)+A_2^{}(k)\right)\right]`$ (22)   
$`_2(\delta Q_2)`$ $`=`$ $`\kappa _2{\displaystyle \underset{k}{}}\left[\left(B_1(k)+B_1^{}(k)\right)\rho _a(k)+\left(B_2(k)+B_2^{}(k)\right)\rho _b(k)\right]`$ (23)   
We are now explicitly using the $`(\pi \pi 0)`$ wavevector for Jahn-Teller oxygen distortions. New operators $`A`$, $`B`$, are introduced to represent the Fourier transformed $`\delta Q_3(k)`$ and $`\delta Q_2(k)`$ variables, and new operators $`\rho _a`$ and $`\rho _b`$ are used for orbiton densities on A and B sites:

$`A_1(k)`$ $`=`$ $`2f_{k_z}\left(1e^{ik_z}\right)f_{k_x}f_{k_y}+g_{k_x}e^{ik_x}+g_{k_y}e^{ik_y}`$ (24)   
$`A_2(k)`$ $`=`$ $`2g_{k_z}\left(1e^{ik_z}\right)g_{k_x}g_{k_y}+f_{k_x}e^{ik_x}+f_{k_y}e^{ik_y}`$ (25)   
$`B_1(k)`$ $`=`$ $`f_{k_x}f_{k_y}g_{k_x}e^{ik_x}+g_{k_y}e^{ik_y}`$ (26)   
$`B_2(k)`$ $`=`$ $`g_{k_x}g_{k_y}f_{k_x}e^{ik_x}+f_{k_y}e^{ik_y}`$ (27)   
$`\rho _a(k)`$ $`=`$ $`\sqrt{{\displaystyle \frac{2}{N}}}{\displaystyle \underset{q}{}}a_{k+q}^{}a_q`$ (28)   
$`\rho _b(k)`$ $`=`$ $`\sqrt{{\displaystyle \frac{2}{N}}}{\displaystyle \underset{q}{}}b_{k+q}^{}b_q`$ (29)   
The term due to $`\delta Q_3`$ couples orbitons to the phonon subspace with coupling constant $`\kappa _3=g\left(\mathrm{}/6M\omega \right)^{1/2}=`$ $`\left(\mathrm{}\omega \mathrm{\Delta }/48\right)^{1/2}`$. Since the phonon energy is much smaller than the orbiton energy $`(\mathrm{}\omega \mathrm{\Delta })`$ this term can be treated perturbatively. The term due to $`Q_2`$ couples phonon vibrations to orbiton densities with the coupling constant $`\kappa _2=2g(\mathrm{}/2M\omega )^{1/2}=(\mathrm{}\omega \mathrm{\Delta }/4)^{1/2}`$. This term describes oxygen vibrations around new positions which relax by an amount proportional to the orbiton density $`\rho `$ in order to lower the energy of the orbiton excitation. To deal with term we make a displaced oscillator transformation. In place of the phonon operators $`f_{k_\lambda },g_{k_\lambda }`$ defined above, we will use the following operators:

$`F_{k_x}`$ $`=`$ $`f_{k_x}+{\displaystyle \frac{\kappa _2}{\mathrm{}\omega }}\left(\rho _a(k)+\rho _b(k)e^{ik_x}\right)`$ (30)   
$`F_{k_y}`$ $`=`$ $`f_{k_y}{\displaystyle \frac{\kappa _2}{\mathrm{}\omega }}\left(\rho _a(k)+\rho _b(k)e^{ik_y}\right)`$ (31)   
$`G_{k_x}`$ $`=`$ $`g_{k_x}{\displaystyle \frac{\kappa _2}{\mathrm{}\omega }}\left(\rho _a(k)e^{ik_x}+\rho _b(k)\right)`$ (32)   
$`G_{k_y}`$ $`=`$ $`g_{k_y}+{\displaystyle \frac{\kappa _2}{\mathrm{}\omega }}\left(\rho _a(k)e^{ik_y}+\rho _b(k)\right)`$ (33)   
$`F_{k_z}`$ $`=`$ $`f_{k_z}`$ (34)   
$`G_{k_z}`$ $`=`$ $`g_{k_z}`$ (35)   
These new operators are bosonic. They were chosen to complete squares in the $`_{\mathrm{ph}}^0+_2(\delta Q_2)`$ part of the Hamiltonian, which becomes

$`_{\mathrm{ph}}^0`$ $`+`$ $`_2(\delta Q_2)=\mathrm{}\omega {\displaystyle \underset{k,\lambda =x,y,z}{}}\left(F_{k_\lambda }^{}F_{k_\lambda }+G_{k_\lambda }^{}G_{k_\lambda }\right)`$ (36)   
$``$ $`{\displaystyle \frac{(\kappa _2)^2}{\mathrm{}\omega }}{\displaystyle \underset{k,\lambda =x,y}{}}\left[\left(\rho _a(k)+\rho _b(k)e^{ik_\lambda }\right)\times \left(\mathrm{HC}\right)+\left(\rho _a(k)e^{ik_\lambda }+\rho _b(k)\right)\times \left(\mathrm{HC}\right)\right]`$ (37)   
where HC stands for Hermitean conjugate.

We now truncate the Hilbert space to the subspace with only one orbiton present. Then the product of two adjacent orbiton annihilation operators gives zero. Then Eqn. 37 can be simplified further by noting that $`_k[\rho _a(k)\rho _a(k)+\rho _b(k)\rho _b(k)]`$ is the same as $`_k[a^{}(k)a(k)+b^{}(k)b(k)]`$; cross terms are zero in our subspace. The second term of Eqn. 37 then combines with $`_{\mathrm{orb}}^0`$ Eqn. (21) to renormalize the orbiton energy by $`4(\kappa _2)^2/\mathrm{}\omega =\mathrm{\Delta }`$. The orbiton energy is now exactly half of the bare energy $`2\mathrm{\Delta }`$. The reason is obvious in a site representation. Flipping an orbital creates a local region where an orbital is surrounded in the $`xy`$ plane by other orbitals of the same orientation. Oxygen atoms adjacent to the central (flipped) orbital will now prefer to locate in undistorted positions. This means that rather than raising the local energy from $`\mathrm{\Delta }`$ to $`+\mathrm{\Delta }`$ with the flip, we have instead raised it from $`\mathrm{\Delta }`$ to 0. This is the sole influence of $`\delta Q_2`$-type fluctuations in the one-orbiton subspace.

Now we transform the rest of the Hamiltonian to the displaced oscillator operators. Substituting new phonon operators (35) into $`_3(\delta Q_3)`$ generates the same term as in (23), but with old phonon operators replaced with new ones, plus additional terms coupling orbiton operators to orbiton density operators. The new Hamiltonian has the following form:

$$=_{\mathrm{orb}}+_{\mathrm{ph}}+_1+_2+_3$$
(38)   
where the first two terms are the new bare orbitons and phonons

$`_{\mathrm{orb}}`$ $`=`$ $`\mathrm{\Delta }{\displaystyle \underset{k}{}}\left(a_k^{}a_k+b_k^{}b_k\right)`$ (39)   
$`_{\mathrm{ph}}`$ $`=`$ $`\mathrm{}\omega {\displaystyle \underset{k,\lambda =x,y,z}{}}\left(F_{k_\lambda }^{}F_{k_\lambda }+G_{k_\lambda }^{}G_{k_\lambda }\right).`$ (40)   
There are now three coupling terms left,

$`_1`$ $`=`$ $`\kappa _3{\displaystyle \underset{k}{}}\left(a_k^{}A_1(k)+b_k^{}A_2(k)+\mathrm{HC}\right)`$ (41)   
$`_2`$ $`=`$ $`\kappa _3{\displaystyle \underset{k}{}}\left(a_k^{}A_1^{}(k)+b_k^{}A_2^{}(k)+\mathrm{HC}\right)`$ (42)   
$`_3`$ $`=`$ $`\kappa _2^0{\displaystyle \underset{k}{}}\left(\mathrm{cos}k_x\mathrm{cos}k_y\right)\left(a_k^{}\rho _b(k)+b_k^{}\rho _a(k)+\mathrm{HC}\right).`$ (43)   
Here the $`A`$ and $`B`$ operators are the same as defined in (29) after substition of the new phonon operators $`F`$ and $`G`$ in place of $`f`$ and $`g`$. The new coupling constant $`\kappa _2^0`$ is $`4\kappa _1\kappa _2/\mathrm{}\omega =\mathrm{\Delta }/\sqrt{12}`$. The perturbation part of the Hamiltonian $`_1+_2+_3`$ couples orbitons and phonons to states with energies lying above or below by the order of $`\mathrm{\Delta }`$. These terms will be handled in the next section.

## IV Low energy Effective Hamiltonian

In the Hamiltonian (40,43) orbitons and phonons are coupled directly through the $`_1`$ term. The term $`_3`$ does not couple to the phonons, but couples the one orbiton subspace to the two orbiton subspace. The remaining $`_2`$ piece couples the one orbiton and one phonon states to states with one more orbiton and one more phonon. Thus the Hamiltonian matrix acting on the one phonon and one orbiton subspace has the structure:

$$\mathrm{\Psi }=\left(\begin{array}{ccccc}\mathrm{}\omega \widehat{I}& _1& _{2a}& 0& 0\\ _1& \mathrm{\Delta }\widehat{I}& 0& _3& _{2b}\\ _{2a}& 0& \left(\mathrm{\Delta }+2\mathrm{}\omega \right)\widehat{I}& 0& 0\\ 0& _3& 0& 2\mathrm{\Delta }\widehat{I}& 0\\ 0& _{2b}& 0& 0& \left(2\mathrm{\Delta }+\mathrm{}\omega \right)\widehat{I}\end{array}\right)\left(\begin{array}{c}\mathrm{\Psi }(1\mathrm{p}\mathrm{h})\hfill \\ \mathrm{\Psi }(1\mathrm{o}\mathrm{r}\mathrm{b})\hfill \\ \mathrm{\Psi }(1\mathrm{o}\mathrm{r}\mathrm{b}+2\mathrm{p}\mathrm{h})\hfill \\ \mathrm{\Psi }(2\mathrm{o}\mathrm{r}\mathrm{b})\hfill \\ \mathrm{\Psi }(2\mathrm{o}\mathrm{r}\mathrm{b}+1ph)\hfill \end{array}\right)$$
(44)   
The operator $`_2`$ has matrix elements $`_{2a}`$ when it couples the 1 phonon to the 1 orbiton plus 2 phonon subspace, and matrix elements $`_{2b}`$ when it couples the 1 orbiton to the 2 orbiton plus 1 phonon subspace. The operator $`_1`$ couples 1 orbiton to 1 phonon. It also couples 1 orbiton plus 2 phonons to 2 orbitons plus 1 phonon. However, this block does not influence the 1 phonon or 1 orbiton answers except in higher order, so these elements of the Hamiltonian matrix are omitted.

This Hamiltonian can be perturbatively reduced to two separate low-energy effective Hamiltonians, one for single orbitons and one for single phonons:

$`_{\mathrm{orb}}^{\mathrm{eff}}`$ $`=`$ $`_{\mathrm{orb}}+_1\left(E\mathrm{}\omega \right)^1_1+_{2\mathrm{b}}\left(E\left(2\mathrm{\Delta }+\mathrm{}\omega \right)\right)^1_{2\mathrm{b}}+_3\left(E2\mathrm{\Delta }\right)^1_3`$ (45)   
$`_{\mathrm{ph}}^{\mathrm{eff}}`$ $`=`$ $`_{\mathrm{ph}}+_1\left(E\mathrm{\Delta }\right)^1_1+_{2\mathrm{a}}\left(E\left(\mathrm{\Delta }+2\mathrm{}\omega \right)\right)^1_{2\mathrm{a}}`$ (46)   
The $`2\times 2`$ effective Hamiltonian $`_{\mathrm{orb}}^{\mathrm{eff}}`$ acts on wavefunctions built from two types of orbitons $`(a_q^{},b_q^{})0,0>`$. Similarly the $`6\times 6`$ effective Hamiltonian $`_{\mathrm{ph}}^{\mathrm{eff}}`$ acts on six-component wavefunctions $`(F_{q_\lambda }^{},G_{q_\lambda }^{})0,0>`$,where $`\lambda =x,y,z`$. The unperturbed ground state $`0,0>`$ with zero orbitons and phonons couples through the $`_2`$ term to states of one phonon and one orbiton. This leads to a ground energy shift $`\delta E_{GS}=<0,0_2\left(E\left(\mathrm{\Delta }+\mathrm{}\omega \right)\right)^1_20,0>`$.

The problem is now reduced to computation and diagonalization of a $`2\times 2`$ and a $`6\times 6`$ matrix. Note that we could have taken into account the $`_1`$ part of the perturbation Hamiltonian by leaving it as an off-diagonal coupling term, giving an $`8\times 8`$ effective Hamiltonian to compute and diagonalize. The error we make by folding it down as in (46) has the same order of magnitude $`(\mathrm{}\omega /\mathrm{\Delta })^2`$ as the other errors we make in our perturbation theory.

Our next task is to evaluate the matrix elements of the effective Hamiltonians (46). After straight-forward algebra the result (with the ground energy shift $`\delta E_{GS}=12\kappa _3^2N/\left(\mathrm{\Delta }+\mathrm{}\omega \right)`$ subtracted out) is:

$`_{\mathrm{orb}}^{\mathrm{eff}}`$ $`=`$ $`\left(\mathrm{\Delta }{\displaystyle \frac{(\kappa _2^0)^2}{\mathrm{\Delta }}}\right)\widehat{I}+\left({\displaystyle \frac{\kappa _3^2}{\mathrm{\Delta }\mathrm{}\omega }}+{\displaystyle \frac{\kappa _3^2}{\mathrm{\Delta }+\mathrm{}\omega }}\right)\left(\left(128\mathrm{cos}k_z\right)\widehat{I}2\left(\mathrm{cos}k_x+\mathrm{cos}k_y\right)\widehat{\sigma }_x\right)`$ (47)   
$`_{\mathrm{ph}}^{\mathrm{eff}}`$ $`=`$ $`\mathrm{}\omega \widehat{I}+\left({\displaystyle \frac{\kappa _3^2}{\mathrm{\Delta }\mathrm{}\omega }}+{\displaystyle \frac{\kappa _3^2}{\mathrm{\Delta }+\mathrm{}\omega }}\right)\left(\begin{array}{cc}_a& _b\\ _b^{}& _a\end{array}\right)`$ (50)   
Where $`\widehat{\sigma }_x`$ is a Pauli matrix. The $`3\times 3`$ matrixes $`_a`$ and $`_b`$ are

$`_a`$ $`=`$ $`\left(\begin{array}{ccc}2& 1+e^{i\left(k_xk_y\right)}& 2+2e^{ik_z}\\ 1+e^{i\left(k_yk_x\right)}& 2& 2+2e^{ik_z}\\ 2+2e^{ik_z}& 2+2e^{ik_z}& 88\mathrm{cos}k_z\end{array}\right)`$ (54)   
$`_b`$ $`=`$ $`\left(\begin{array}{ccc}2\mathrm{cos}k_x& e^{ik_y}e^{ik_x}& 2e^{ik_x}2e^{i\left(k_xk_z\right)}\\ e^{ik_y}e^{ik_x}& 2\mathrm{cos}k_y& 2e^{ik_y}2e^{i\left(k_yk_z\right)}\\ 2e^{ik_x}2e^{i\left(k_zk_x\right)}& 2e^{ik_y}2e^{i\left(k_zk_y\right)}& 0\end{array}\right)`$ (58)   
By solving (50) for eigenvalues and eigenvectors we find the dispersion law of orbitons and phonons. In our approximation it is consistent to neglect $`\mathrm{}\omega `$ relative to $`\mathrm{\Delta }`$ in the denominators of (50). Then we obtain two dispersive modes for orbitons and two for phonons, while 4 phonon modes remains degenerate with eigenvalues $`E_{ph}^{3,4,5,6}=\mathrm{}\omega `$. The dispersive modes are:

$`E_{\mathrm{orb}}^1`$ $`=`$ $`{\displaystyle \frac{11}{12}}\mathrm{\Delta }+{\displaystyle \frac{\mathrm{}\omega }{12}}\left(64\mathrm{cos}k_z+\mathrm{cos}k_x+\mathrm{cos}k_y\right)`$ (59)   
$`E_{\mathrm{orb}}^2`$ $`=`$ $`{\displaystyle \frac{11}{12}}\mathrm{\Delta }+{\displaystyle \frac{\mathrm{}\omega }{12}}\left(64\mathrm{cos}k_z\mathrm{cos}k_x\mathrm{cos}k_y\right)`$ (60)   
$`E_{\mathrm{ph}}^1`$ $`=`$ $`\mathrm{}\omega {\displaystyle \frac{\mathrm{}\omega }{12}}\left(64\mathrm{cos}k_z+\mathrm{cos}k_x+\mathrm{cos}k_y\right)`$ (61)   
$`E_{\mathrm{ph}}^2`$ $`=`$ $`\mathrm{}\omega {\displaystyle \frac{\mathrm{}\omega }{12}}\left(64\mathrm{cos}k_z\mathrm{cos}k_x\mathrm{cos}k_y\right)`$ (62)   
The Jahn-Teller distortion $`Q_2`$ with a $`(\pi ,\pi ,0)`$ wavevector creates a simple tetragonal Brillouin zone, show in Fig. 2. Fig. 3 shows the orbiton and phonon eigenvalues along principle symmetry lines. An interesting result is that the energy of one of the phonon branches goes to zero at wavevector $`\stackrel{}{k}=(0,0,\pi )`$. The ground state energy of our Hamiltonian is degenerate in $`(Q_2,Q_3)`$ plane. It depends only on magnitude of the vector $`\stackrel{}{Q}=(Q_2,Q_3)`$, but not on its direction. We have chosen a $`Q_2`$-type distortion as is observed in experiment. In our model, an infinitesimal distortion of the $`Q_3`$ type does not cost any energy. This Goldstone mode occurs necessarily at the $`Z`$ point of the Brillouin zone because only a $`\stackrel{}{q}=(\pi ,\pi ,\pi )`$ order parameter is independent of the direction of ordering in $`(Q_2,Q_3)`$-space.

## V conclusion

In this work we discuss the dispersion of the orbiton excitation caused by coupling to phonons. We solve a simple but reasonably realistic model, which has previously been used  to describe the insulating nature and magnetic ordering of lightly doped LaMnO<sub>3</sub>. The solution makes a single occupancy approximation, allowing only one electron per Mn site. We restrict consideration to creation of only a single orbiton defect. We show that the electron-phonon interaction reduces the energy of the excitation by a factor of two, which is due to lattice relaxation. We also obtain a zero energy excitation or Goldstone mode which is due to a broken continuous symmetry of the Hamiltonian. We ignored two other sources of dispersion of the orbiton – the hopping terms ($`t^2/U`$), and direct quadrupolar Coulomb coupling. These effects would probably cause a similar size dispersion to the one we considered, but would not have the major effect of reducing the JT gap by a factor of two which occurs because of coupling to phonons.

## ACKNOWLEDGMENTS

We thank A. J. Millis, J. P. Hill and S. Ishihara for help. This work was supported in part by NSF grant no. DMR-9725037.