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# Yet another hysteresis model

## I Introduction

The problem of hysteresis modeling is a subject of persistent interest. One of the most popular, Preisach model, was proposed more than 65 years ago Preisach . It was initially based on some hypothesis concerning physical mechanisms of magnetization, but now it is considered mainly as a mathematical tool for describing various hysteresis phenomena. Preisach model has many attractive features such as simplicity, flexibility and ability to represent most important properties of real hysteresis systems Mayergoyz ; Bertotti ; DellaTorre . There are known numerous applications of Preisach model in different areas of physics. The postulates of Preisach model lead to the return-point memory Sethna&all1993 , the property of real systems with hysteresis that is considered as one of the most sufficient for hysteresis modeling.

In this article we intoduce a simple hysteresis model, which we call state vector model. It uses very different postulates but is similar to Preisach model in that it is compliant with the return-point memory and can be easily analysed.

## II Description of the model

Let us assume that states of a system can be represented by the “state vector” $`x`$ with components $`x_\alpha `$ equal to $`+1`$ or $`1`$, where $`\alpha =1\mathrm{}N`$, and $`N`$ is some large integer.

Suppose that the magnetization $`M`$ (and other physical values related to the system) depend on $`x`$:

$$M=M(x_1,\mathrm{},x_N).$$
(1)
The behavior of the state vector $`x`$ is postulated as follows.

1. When the magnetic field $`H`$ increases, negative components $`x_\alpha `$ change the sign from $`1`$ to $`+1`$ one by one in order of increasing $`\alpha `$.
2. When the magnetic field $`H`$ decreases, positive components $`x_\alpha `$ change the sign from $`+1`$ to $`1`$ one by one in order of increasing $`\alpha `$.
3. Each state $`x=(x_1,x_2,\mathrm{},x_N)`$ of the system has a value of the external magnetic field

$$H=H(x_1,\mathrm{},x_N)$$
(2)
near which the state is stable.

Note that Eq. (2) must not contradict the rules 1, 2. While $`x`$ changes according to the rules 1 and 2, the point defined by Eq. (1), (2) form a trace on the $`HM`$-plane. Due to the above postulates the system in our model exactly obeys the return-point memory; this will be discussed in the next section.

The model admits following interpretation in terms of the “ensemble of domains”. We may consider components $`x_\alpha `$ as indicating the magnetic state of the “domains”, and assume that each of them reverses its sign in one Barkhausen jump. In this case for the specimen of unit volume instead of Eq. (1) holds

$$M=\underset{\alpha =1}{\overset{N}{}}m_\alpha x_\alpha ,$$

where $`m_\alpha >0`$ and $`x_\alpha `$ denote the absolute value of the magnetic moment and its direction respectively for each domain.

Due to the hysteresis curve symmetry, it is natural to assume that $`M(x)=M(x)`$ and $`H(x)=H(x)`$, which means that if the state $`x`$ is stable in the external field $`H`$, the state $`x`$ is stable in the field $`H`$.

All components $`x_\alpha `$ become equal to $`+1`$ in a large positive field, and equal to $`1`$ in a large negative field. Demagnetized state can be obtained as the result of applying to the system alternating magnetic field of slowly decreasing magnitude, which gives the state vector with “disordered” components. We may take as “pure” demagnetized state the pair of states $`(+1,1,+1,\mathrm{},\pm 1)`$ and $`(1,+1,1,\mathrm{},\pm 1)`$. The behavior of the state vector is illustrated in Fig. 1.

In sequel the following “continuous” formulation of the model will be convenient. Let us arrange all $`x_\alpha `$ on the interval $`[0,1]`$ in the order of increasing $`\alpha `$ (Fig. 2). Function $`x(\xi ):[0,1]\{1,1\}`$ determines the state of the system as follows: if $`x(\xi )`$ equals to $`+1(1)`$ on some interval, then all $`x_\alpha `$ are equal to $`+1(1)`$ on this interval. Instead of the rules 1 and 2, which determine the behavior of components $`x_1\mathrm{},x_\alpha `$, we have the following rules for $`x(\xi )`$.

* When the magnetic field $`H`$ increases, the leftmost point where $`x(\xi )`$ changes the sign from $`+1`$ to $`1`$, moves from left to right.
* When the magnetic field $`H`$ decreases, the leftmost point where $`x(\xi )`$ changes the sign from $`1`$ to $`+1`$, moves from left to right.

To express the rules in a simple form, we have assumed that $`x(\xi )`$ always changes the sign at $`\xi =0`$. With $`x(\xi )`$ the right sides of Eq. (1), (2) can be rewritten in the form of functionals

$$M=M[x(\xi )],H=H[x(\xi )].$$
(3)
Here $`H[x(\xi )]`$ must not contradict 1\*, 2\*.

## III Return-point memory

Let us show that the model can be obtained as a consequence of the return-point memory Sethna&all1993 .

Return-point memory. —  Suppose the system is evolved under field $`H(t)`$, where $`0<t<T`$ and $`H(0)H(t)H(T)`$ or $`H(0)H(t)H(T)`$. Then for a given initial state of the system the final state depends only on $`H(T)`$, and is independent of the time $`T`$ or the history $`H(t)`$.

Besides of the return-point memory the existence of states with some special properties is required. We suppose that a system has two states $`A`$ and $`B`$, with corresponding fields $`H_A`$ and $`H_B`$, such that: i) the system evolves from the state $`A`$ to the state $`B`$, if the magnetic field monotonically increases from $`H_A`$ to $`H_B`$; ii) the system evolves from the state $`B`$ to the state $`A`$, if the magnetic field monotonically decreases from $`H_B`$ to $`H_A`$.

In the remaining part of this section we will usually assume that the initial state of the system is $`A`$, all inputs $`H(t)`$ are continuous and piecewise monotonic and for each of them holds $`H(0)=H_A`$, $`H_AH(t)H_B`$. We shall restrict our consideration to the set of states $`\mathrm{\Sigma }_{AB}`$ reachable from $`A`$ by applying $`H(t)`$ that satisfy the above conditions.

Note that if the initial state is $`A`$, $`H(0)=H_A`$ and $`H_AH(t)H_B`$, then $`H(T)=H_A`$ implies that the final state of the system is $`A`$, and $`H(T)=H_B`$ implies that the final state of the system is $`B`$.

The last statement concerning the final state $`B`$ follows directly from the return-point memory. To ensure that it is true for the final state $`A`$ consider the input $`\stackrel{~}{H}(t)`$ that is applied to the system in the state $`B`$ and is composed of $`H(t)`$ before which the magnetic field decreases monotonically from $`H_B`$ to $`H_A`$. It is clear that $`H(t)`$ and $`\stackrel{~}{H}(t)`$ have the same final states; from the return-point memory follows that the final state of $`\stackrel{~}{H}(t)`$ is $`A`$.

Consider some input $`H(t)`$, $`H_AH(t)H_B`$, $`H(0)=H_A`$, that is applied to the system in the state $`A`$. Let $`H(t)`$ increase from $`H_0=H_A`$ to $`H_1`$, then decrease from $`H_1`$ to $`H_2`$, increase from $`H_2`$ to $`H_3`$ and so on, where $`H_1,\mathrm{},H_{n1}`$ are successive maxima and minima of $`H(t)`$, and $`H_n=H(T)`$.

Prime inputs. —  Let us call a piecewise monotonic input $`H(t)`$ prime, if $`H(0)=H_A`$, $`H_AH(t)H_B`$, and one of the following is true: (i) the input is invariable $`H(t)H_A`$; (ii) the input $`H(t)`$ is monotonically increasing; (iii) for all successive maxima and minima holds $`|H_{k+1}H_k|<|H_kH_{k1}|`$ where $`k=1,\mathrm{},n1`$ and $`n1`$.

It is reasonable do not distinguish prime inputs with identical values $`H_0,\mathrm{},H_n`$, because according to the return-point memory such inputs give the same final states. With this agreement any prime input is determined by the values $`H_0,\mathrm{},H_n`$ where $`H_0=H_A`$; the case $`n=0`$ corresponds to the invariable input.

Lemma. —  Each state in the set $`\mathrm{\Sigma }_{AB}`$ can be obtained from the state $`A`$ by applying a prime input.

Proof. —  For any arbitrary state $`s`$ in $`\mathrm{\Sigma }_{AB}`$ exists piecewise monotonic input $`H(t)`$ with the final state $`s`$, such that $`H(0)=H_A`$, $`H_AH(t)H_B`$, $`0tT`$. If $`H(t)=H_A`$ at some point $`t^{}`$, then $`H(t)`$ may be replaced on the interval $`[0,t^{}]`$ with invariable function $`H(t)H_A`$. In the case $`t^{}=T`$ we have the invariable input that is prime and has the the final state $`A`$. Otherwise, we may assume that $`H(t)`$ does not remain constant on any subinterval, because, as follows from the return-point memory, on each interval of monotony $`H(t)`$ can be replaced with monotonically increasing or decreasing function without affecting the final state. This means that an arbitrary state $`sA`$ can be obtained by applying $`H(t)`$ that increases from $`H_0=H_A`$ to $`H_1`$, then decreases from $`H_1`$ to $`H_2`$, increases from $`H_2`$ to $`H_3`$ and so on, where $`H_A<H_kH_B`$ for all $`k=1\mathrm{}n`$, and $`n`$ is the number of monotony intervals. If $`H(t)`$ is non-prime, then there are four successive extrema $`H_{k1}`$, $`H_k`$, $`H_{k+1}`$, $`H_{k+2}`$ such that $`|H_{k1}H_k|>|H_kH_{k+1}|`$, $`|H_kH_{k+1}||H_{k+1}`$, $`H_{k+2}|`$. According to the return-point memory, $`H(t)`$ on the interval where $`H`$ changes from $`H_{k1}`$ to $`H_{k+2}`$ can be replaced with monotonic function without affecting the final state. Such replacement can be repeated not more than finite number of times, because the number of monotony intervals is finite, and finally we get a prime input with the final state $`s`$. The lemma is proved.

After applying a prime input to the system in the state $`A`$ some definite state in $`\mathrm{\Sigma }_{AB}`$ is obtained, which can be assigned to the prime input. According to the lemma, such correspondence between prime inputs and states defines the mapping of the set of prime inputs on the set $`\mathrm{\Sigma }_{AB}`$.

Let us consider now the set $`X`$ of functions $`x(\xi ):[0,1]\{1,1\}`$ which change the sign in a finite number of points. We can establish one-to-one correspondence between prime inputs and functions $`x(\xi )`$ in the following way. Let us assign to the invariable input $`H(t)H_A`$ the function $`x(\xi )1`$. For prime inputs with $`n1`$ let us define the points

$`\xi _1`$ $`=`$ $`|H_1H_0|/|H_BH_A|,`$
$`\xi _2`$ $`=`$ $`|H_2H_1|/|H_BH_A|,`$
$`\mathrm{}`$
$`\xi _n`$ $`=`$ $`|H_nH_{n1}|/|H_BH_A|.`$
According to the definition of prime inputs we have $`0<\xi _n<\mathrm{}\xi _2<\xi _11`$.

Let us assign to a given prime input the function $`x(\xi )`$ that changes its sign from $`+1`$ to $`1`$ at the point $`\xi _1`$, from $`1`$ to $`+1`$ at the point $`\xi _2`$ and so on. The above determines $`x(\xi )`$ for any given prime input and vice versa. It is illustrated in Fig. 3 from which it is clear that $`x(\xi )`$ changes according to the rules 1\* and 2\* of “continuous” state vector model, when the magnetic field decreases or increases after the final point of a prime input. For the final value of the magnetic field holds

$$H=\frac{H_A+H_B}{2}+\frac{H_BH_A}{2}_0^1x(\xi )𝑑\xi .$$
(4)
The right side of this formula is a functional that we denote as $`H[x(\xi )]`$. As the result we have the following proposition.

Proposition. —  The set $`X`$ of functions $`x(\xi )`$ can be mapped on the set of states $`\mathrm{\Sigma }_{AB}`$, and $`H[x(\xi )]`$ exists, such that if $`x(\xi )`$ changes according to the rules 1\* and 2\*, the state that corresponds to $`x(\xi )`$ changes in the same way as the state of the system under varying external field $`H=H[x(\xi )]`$.

Once $`x(\xi )`$ determines the state of the system, its physical properties can be represented as the functionals with argument $`x(\xi )`$; in particular, $`M=M[x(\xi )]`$.

As follows from Proposition, the model is applicable to any system that is compliant to the return-point memory and has the states $`A`$ and $`B`$ with above mentioned properties. The last condition is normally satisfied: we can take as $`A`$ and $`B`$ the states at the vertices of the limiting or any minor hysteresis loop. Note that $`x(\xi )1`$ corresponds to the state $`A`$ and $`x(\xi )+1`$ corresponds to the state $`B`$. For the symmetric hysteresis loop $`H_A=H_B`$ and, according to Eq. (4), $`H[x(\xi )]`$ is antisymmetric; from the symmetry of hysteresis curves with respect to the origin of the $`HM`$-plane follows antisymmetry of $`M[x(\xi )]`$.

We have proved the sufficiency of the return-point memory for simulation by the model. The necessity also can be shown. Namely, it can be proved that any $`H[x(\xi )]`$ which continuously and monotonically increases and decreases when $`x(\xi )`$ changes according to the rules 1\* and 2\* correspondingly, is compliant with the return-point memory.

## IV Functionals $`H[x(\xi )]`$, $`M[x(\xi )]`$

Different forms of functionals $`H[x(\xi )]`$, $`M[x(\xi )]`$ are suitable for hysteresis simulation. Let us consider some of the simplest.

### IV.1 Linear functionals

Let us try as $`H[x(\xi )]`$, $`M[x(\xi )]`$ linear functionals:

$`M`$ $`=`$ $`{\displaystyle _0^1}m(\xi )x(\xi )𝑑\xi ,`$ (5)
$`H`$ $`=`$ $`{\displaystyle _0^1}h(\xi )x(\xi )𝑑\xi ,`$ (6)
where $`m(\xi )`$, $`h(\xi )`$ are some continuous positive functions.

Consider $`x(\xi )`$ such that $`x(\xi )=1`$ for all $`\xi `$ on the interval $`0<\xi \xi _1`$ for some given $`\xi _1`$. According to the model postulates it means that the magnetic field was decreasing before. Let the magnetic field begin to increase, and denote $`\xi ^{}`$ the point where $`x(\xi )`$ changes the sign from $`+1`$ to $`1`$, assuming $`\xi ^{}\xi _1`$. In this case

$$2_0^\xi ^{}𝑑\xi =|\mathrm{\Delta }M|,2_0^\xi ^{}h(\xi )𝑑\xi =|\mathrm{\Delta }H|,$$
(7)
where $`\mathrm{\Delta }M`$ and $`\mathrm{\Delta }H`$ are changes of $`M`$ and $`H`$ starting from the origin of new ascending hysteresis branch; the same equations are true in the case of any descending branch.

We can see that from Eq. (5), (6) follow that all the ascending hysteresis branches and all the descending hysteresis branches are congruent, and can be described with the same function $`\phi `$, which is determined by Eq. (7):

$$\mathrm{\Delta }H=\pm \phi (\pm \mathrm{\Delta }M).$$
(8)
Here “$`+`$” corresponds to ascending and “$``$” to descending branch.

Let us divide the interval $`[0,1]`$ into $`2n`$ equal subintervals, and define the state $`x^{(0)}`$ so that $`x^{(0)}(\xi )=1`$ on the odd subintervals and $`x^{(0)}(\xi )=+1`$ on the even ones. In accordance with the model postulates we may consider $`x^{(0)}`$ (or $`x^{(0)}`$) as the demagnetized state, which is obtained via a demagnetization process performed as the consequence of $`n`$ demagnetization cycles. From Eq. (5), (6) and the continuity of $`m(\xi )`$ and $`h(\xi )`$ follow that $`H(x^{(0)})0`$, $`M(x^{(0)})0`$ when $`n\mathrm{}`$. On the initial magnetization curve instead of Eq. (7), (8) holds

$$_0^\xi ^{}m(\xi )𝑑\xi =|M|,_0^\xi ^{}h(\xi )𝑑\xi =|H|,$$

and

$$H=\pm \frac{1}{2}\phi (\pm 2M).$$
(9)
Two first terms of Taylor series for $`\phi ^1`$ in Eq. (8), (9) correspond to Rayleigh relations Bozorth ; this lead us to a conclusion that the linear approximation of the functionals is suitable in the case of small fields.

### IV.2 One nonlinear expression for $`H[x(\xi )]`$

Let us consider as an example following expression

$$H=a(M)_0^1h(\xi )x(\xi )𝑑\xi +b(M),$$
(10)
assuming that $`M[x(\xi )]`$ is represented by the right side of Eq. (5). Here $`a(M)`$ and $`b(M)`$ are some functions; due to the hysteresis loop symmetry $`a(M)`$ must be even and $`b(M)`$ must be odd.

From Eq. (5), (10) we can found explicit equations for branches of the hysteresis curve and the initial magnetization curve

$`H`$ $`=`$ $`\pm a\left(M\right)\phi \left(\pm \left(MM_0\right)\right)+b\left(M\right)+a\left(M\right){\displaystyle \frac{H_0b\left(M_0\right)}{a\left(M_0\right)}},`$
$`H`$ $`=`$ $`{\displaystyle \frac{1}{2}}a\left(M\right)\phi \left(2M\right)+b\left(M\right)\left(M>0\right).`$
Here $`\phi `$ is determined by $`m(\xi )`$, $`h(\xi )`$ in the same way as it was considered previously, and $`M_0,H_0`$ denote coordinates of the beginning of a hysteresis branch.

These formulae were applied for hysteresis simulation of low-alloyed electrical steel. Experimental and simulated curves are shown in Fig. 4.

## V Connection to Preisach model

The Preisach distribution $`p(h_u,h_c)`$ describes density of the “domains” on the Preisach plane. Each domain has a shifted square hysteresis loop; $`h_c`$ is the coercive force of the domain and $`h_u`$ denotes the shift. Function $`p(h_u,h_c)`$ must be positive, characterized by the symmetry $`p(h_u,h_c)=p(h_u,h_c)`$, and normalized to unity.

Let the magnetic field $`H`$ always remains in the interval $`[H_m,H_m]`$, where $`H_m`$ is as large as desired but fixed; we assume also that $`p(h_u,h_c)`$ is a finite function with support in the triangle with vertices $`(0,H_m),(0,H_m),(H_m,0)`$.

Magnetization $`M`$ is expressed as the integral over all domains

$$M=M_s\underset{D_+}{}𝑑h_u𝑑h_cp(h_u,h_c)M_s\underset{D_{}}{}𝑑h_u𝑑h_cp(h_u,h_c),$$

where $`D_+`$ and $`D_{}`$ are regions with positive and negative domain orientation respectively. The boundary $`h_u=b(h_c)`$ between these regions is a broken line, made of segments with positive and negative slope $`db(h_c)/dh_c=\pm 1`$. The magnetization and the magnetic field are expressed via $`b(h_c)`$:

$$H=b(0),M=2M_s\underset{0}{\overset{H_m}{}}𝑑h_c\underset{0}{\overset{b(h_c)}{}}p(h_u,h_c)𝑑h_u.$$
(11)
Let us define

$$x(\xi )=\frac{1}{H_m}\frac{d}{d\xi }b(\xi H_m),0\xi 1.$$
(12)
Function $`x(\xi )`$ equals to $`\pm 1`$ and can determine the state of the Preisach ensemble:

$$b(h_c)=H_m\underset{h_c/H_m}{\overset{1}{}}x(\xi )𝑑\xi .$$
(13)
Now Eq. (11) can be rewritten in the form of functionals Eq. (3):

$$H=\stackrel{~}{H}[x(\xi )],M=\stackrel{~}{M}[x(\xi )],$$
(14)
where

$$\stackrel{~}{H}[x(\xi )]=H_m\underset{0}{\overset{1}{}}x(\xi )𝑑\xi ,$$
(15)
and

$$\stackrel{~}{M}[x(\xi )]=2M_s\underset{0}{\overset{H_m}{}}𝑑h_c\underset{0}{\overset{H_m\underset{h_c/H_m}{\overset{1}{}}x(\xi )𝑑\xi }{}}p(h_u,h_c)𝑑h_u.$$
(16)
The boundary $`b(h_c)`$ changes in a well-known manner, what can be expressed in terms of $`x(\xi )`$. This gives exactly the rules 1\*, 2\*, and in conjunction with Eq. (14) we get the state vector hysteresis model with the functionals of special form defined by Eq. (15), (16). Connections between two hysteresis models is illustrated in Fig. 5

The traditional Preisach model has some disadvantages such as zero value of the turning point susceptibility and the congruency property Mayergoyz1986 . Limitations of the original Preisach model take much weaker form in its modifications. It is possible to overcome partially the congruency property Bertotti  by introducing internal mean field $`H_{MF}(M)`$, which depends on the magnetization. This extension of Preisach model corresponds to the functionals

$$H=\stackrel{~}{H}\left[x\left(\xi \right)\right]H_{MF}\left(\stackrel{~}{M}\left[x\left(\xi \right)\right]\right),M=\stackrel{~}{M}\left[x\left(\xi \right)\right].$$

Another variant, the product Preisach model Kadar1999 , also can be represented in a form of the state vector hysteresis model. In this case we have

$$H=\stackrel{~}{H}\left[x\left(\xi \right)\right],M=G\left(\beta \stackrel{~}{H}\left[x\left(\xi \right)\right]+\stackrel{~}{M}\left[x\left(\xi \right)\right]\right),$$

where $`G`$ is “transformation function”, and the constant $`\beta `$ provides non-zero value of the turning point susceptibility.

## VI Discussion and conclusions

The return-point memory is the only essential condition on a system, that is necessary for simulation by the model. This is an obvious advantage comparative to Preisach model, which requires an extra condition, congruency, not exhibited by majority of systems Mayergoyz1986 .

Preisach model can be represented as a special case of the model, with a particular form of the functionals $`H[x(\xi )]`$, $`M[x(\xi )]`$. Explicit expressions for $`H[x(\xi )]`$, $`M[x(\xi )]`$ are found in the cases of traditional Preisach model and some of its extensions. From our consideration follows that a rather complex functional Eq. (16) that corresponds to Preisach model is not necessary for hysteresis simulation; it can be replaced with much simpler functionals that may not require two-dimensional integration (see as an example Eq. (5), (10) and Fig. 4).

It is worth noting that a general approach for representing states of a system was established as a consequence of the return-point memory. This grants the right to use the model for any physical value $`y`$ that can be expressed as a function of state; corresponding functional $`y[x(\xi )]`$ determines its behavior under varying input. Note that the model does not comprises any other properties except the return-point memory, and compliance with thermodynamics must be considered as a restriction on the functionals.

Different forms of the functionals could be proposed for different kinds of materials. Actually a class of models is defined, depending on a particular form of the functionals. Due to extra flexibility of the model simpler calculations and more precise simulation can be expected, which may assist in systematizing experimental data.


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# Single hole motion in LaMnO3

\[

## Abstract

We study single hole motion in LaMnO3 using the classical approximation for JT lattice distortions, a modified Lang-Firsov approximation for dynamical breathing-mode phonons, and the self-consistent Born approximation (verified by exact diagonalization) for hole-orbital-excitation scattering. We show that in the realistic parameter space for LaMnO3, quantum effects of electron-phonon interaction are small. The quasiparticle bandwidth $`W2.2J`$ in the purely orbital $`t`$-$`J`$ model. It is strikingly broadened to be of order $`t`$ by strong static Jahn-Teller lattice distortions even when the polaronic band narrowing is taken into account.

\]

LaMnO3 is a typical parent compound of a class of colossal magnetoresistance materials $`R_{1x}A_x`$MnO3 ($`R`$ = La, Pr, Nd, Sm and $`A`$ = Ca, Sr, Ba). As temperature decreases, it undergoes a structural phase transition at $`T_s750`$ K from cubic to tetragonal because of Jahn-Teller (JT) lattice distortions of its MnO6 octahedra. Below $`T_N140`$ K, it is an $`A`$-type antiferromagnetic (AF) insulator. Staggered orbital ordering was recently observed in the ferromagentic planes of LaMnO3 , which can be driven by either the intra-atomic Coulomb interaction in the $`e_g`$ orbitals  or the cooperative JT splitting of the degenerate $`e_g`$ orbitals . When electrons are removed from the $`e_g`$ orbitals upon doping, charge fluctuations as well as spin, orbital defects are introduced into the system. LaMnO3 with one hole is one of the simplest real systems containing charge, spin, orbital, and lattice dynamics. The clear understanding of single hole motion in it is an essential step to the full understanding of abundant dopant-induced phase transition phenomena observed in this class of materials .

The Coulomb interaction ($`7`$ eV) in the $`e_g`$ orbitals eliminates doubly occupied sites and results in a two-dimensional anisotropic orbital $`t`$-$`J`$ model . There exist off-diagonal transfer matrix elements, thus in principle a hole can hop without disturbing the staggered orbital background. If the orbitals were frozen, a hole would move freely and disperse with bandwidth $`2t`$, as described by the large-$`U`$ LDA$`+U`$ band calculation . However, the low-energy physics may be controlled by two polarization effects: orbital polarization and lattice polarization. First, the motion of a hole will distort the orbital order via its diagonal transfer matrix elements; this will induce a strong polarized cloud of orbital excitations in the vicinity of the hole. The resultant quasiparticle (QP) is of orbital-polaron type with bandwidth $`J`$ and a shift of spectral weight from the coherent to the incoherent part of the hole spectrum . Second, when a hole is present, it attracts the surrounding oxygen ions equally, giving rise to a breathing distortion energy. In the single hole problem, charge fluctuations exactly locate at where the hole is and thus accompany the hole propagation. One thus needs to take into account dynamical breathing-mode phonons. Beyond a critical hole-phonon coupling strength, the hole is self-trapped in an “anti-JT” small polaron state via the polaronic band narrowing effect . Therefore, the QP behavior is sensitive to model parameters. In this Letter, we present a systematic study on single hole motion in LaMnO3 in a variety of parameter regions of physical interest.

The total Hamiltonian consider here is $`H=H_{tJ}+H_{\mathrm{br}}+H_{\mathrm{JT}}`$ , where

$`H_{tJ}`$ $`=`$ $`{\displaystyle \underset{\mathrm{𝐢𝐣}ab}{}}(t_{\mathrm{𝐢𝐣}}^{ab}\stackrel{~}{d}_{𝐢a}^{}\stackrel{~}{d}_{𝐣b}+\mathrm{H}.\mathrm{c}.)`$ (2)
$`+{\displaystyle \frac{J}{2}}{\displaystyle \underset{\mathrm{𝐢𝐣}}{}}[T_𝐢^zT_𝐣^z+3T_𝐢^xT_𝐣^x\sqrt{3}(T_𝐢^xT_𝐣^z+T_𝐢^zT_𝐣^x)],`$
$`H_{\mathrm{br}}`$ $`=`$ $`\sqrt{E_{\mathrm{br}}\omega _0}{\displaystyle \underset{𝐢}{}}n_𝐢^h(a_𝐢^{}+a_𝐢)+\omega _0{\displaystyle \underset{𝐢}{}}a_𝐢^{}a_𝐢,`$ (3)
$`H_{\mathrm{JT}}`$ $`=`$ $`2\lambda {\displaystyle \underset{𝐢}{}}(Q_{2𝐢}T_𝐢^z+Q_{3𝐢}T_𝐢^x)+{\displaystyle \frac{1}{2}}K{\displaystyle \underset{𝐢}{}}(Q_{2𝐢}^2+Q_{3𝐢}^2),`$ (4)
where $`\stackrel{~}{d}_{𝐢a}^{}=d_{𝐢a}^{}(1n_{𝐢\overline{a}})`$ is the constrained fermion operator for the $`e_g`$ electron at orbital $`a`$. $`T_𝐢^z=(\stackrel{~}{d}_𝐢^{}\stackrel{~}{d}_𝐢\stackrel{~}{d}_𝐢^{}\stackrel{~}{d}_𝐢)/2`$ and $`T_𝐢^x=(\stackrel{~}{d}_𝐢^{}\stackrel{~}{d}_𝐢+\stackrel{~}{d}_𝐢^{}\stackrel{~}{d}_𝐢)/2`$ are orbital-pseudospin operators with $`|=d_{x^2y^2}`$ and $`|=d_{3z^2r^2}`$. The anisotropic transfer matrix elements are $`t_{\mathrm{𝐢𝐣}}^{}=3t/4`$, $`t_{\mathrm{𝐢𝐣}}^{}=t/4`$, and $`t_{\mathrm{𝐢𝐣}}^{}=t_{\mathrm{𝐢𝐣}}^{}=\sqrt{3}t/4`$, here the $``$ sign distinguishes hopping along the $`x`$ and $`y`$ directions. The orbital superexchange $`J`$-induced orbital ordering reproduces the experimental observation: $`(|+|)/\sqrt{2}`$ and $`(||)/\sqrt{2}`$ in the $`A`$ and $`B`$ sublattices respectively . In $`H_{\mathrm{br}}`$, $`n_𝐢^h=1_a\stackrel{~}{d}_{𝐢a}^{}\stackrel{~}{d}_{𝐢a}`$ is the hole number operator. $`a_𝐢`$’s are the breathing-mode phonon operators with frequency $`\omega _0`$. $`E_{\mathrm{br}}`$ is the hole-phonon coupling strength. In $`H_{\mathrm{JT}}`$ , $`Q_{2𝐢}`$ and $`Q_{3𝐢}`$ are, respectively, JT distortions for the $`3z^2r^2`$ and $`x^2y^2`$ modes satisfying $`Q_{2𝐢}=q\mathrm{cos}\psi _𝐢`$ and $`Q_{3𝐢}=q\mathrm{sin}\psi _𝐢`$ with $`\psi _{𝐢A}=\psi _{𝐣B}`$ . For simplicity, $`\psi _{𝐢A}`$ is set to be $`\pi /2`$ so that the orbital ordering driven by the cooperative JT effect also agrees with the experiment.

We employ the slave-fermion formalism to cope with the constraint of no doubly occupancy . First, we perform a uniform rotation of orbitals by $`90^{}`$ about the $`T^y`$ axis: $`\stackrel{~}{d}_𝐢(\stackrel{~}{c}_𝐢\stackrel{~}{c}_𝐢)/\sqrt{2}`$, $`\stackrel{~}{d}_𝐢(\stackrel{~}{c}_𝐢+\stackrel{~}{c}_𝐢)/\sqrt{2}`$,$`T_𝐢^z\stackrel{~}{T}_𝐢^x`$, $`T_𝐢^x\stackrel{~}{T}_𝐢^z`$ in order to obtain the Néel configuration $`|\mathrm{}\stackrel{~}{T}_𝐢^z\stackrel{~}{T}_{𝐢+1}^z\stackrel{~}{T}_{𝐢+2}^z\stackrel{~}{T}_{𝐢+3}^z\mathrm{}=|\mathrm{}\mathrm{}`$. Then, considering the Néel state as the vacuum state, we define holon (spinless fermion) operators $`h_𝐢`$ so that $`\stackrel{~}{c}_𝐢=h_𝐢^{}b_𝐢,\stackrel{~}{c}_𝐢=h_𝐢^{}`$ on the $``$ sublattice and $`\stackrel{~}{c}_𝐣=h_𝐣^{}b_𝐣,\stackrel{~}{c}_𝐣=h_𝐣^{}`$ on the $``$ sublattice. Here $`b_𝐢=\stackrel{~}{T}_𝐢^{}`$ on the $``$ sublattice and $`\stackrel{~}{T}_𝐢^+`$ on the $``$ sublattice are hard-core boson operators. Such a treatment is in spirit similar to that done by Schmitt-Rink et al. for one hole motion in a quantum antiferromagnet .

Following Röder, Zang, and Bishop , we treat dynamical phonons within the modified Lang-Firsov approximation using a canonical transformation $`\overline{H}=U^{}HU`$, $`U=e^{S_1(\mathrm{\Delta })}e^{S_2(\tau )}`$, where $`S_1(\mathrm{\Delta })=\mathrm{\Delta }/2\sqrt{E_{\mathrm{br}}\omega _0}_𝐢(a_𝐢^{}a_𝐢)`$ with $`\mathrm{\Delta }`$ measuring static breathing-mode distortions and $`S_2(\tau )=\tau \sqrt{E_{\mathrm{br}}/\omega _0}_ih_𝐢^{}h_𝐢(a_𝐢^{}a_𝐢)`$ with $`\tau `$ measuring the degree of the polaron effect. Averaging $`\overline{H}`$ over the phonon vacuum, we arrive at an effective orbital-lattice-polaron Hamiltonian $`\overline{H}=E_0(\tau )+H_{\mathrm{eff}}`$

$`H_{\mathrm{eff}}`$ $`=`$ $`{\displaystyle \underset{𝐤}{}}\epsilon _𝐤(\tau )h_𝐤^{}h_𝐤+{\displaystyle \underset{𝐪}{}}\omega _𝐪\beta _𝐪^{}\beta _𝐪`$ (6)
$`+{\displaystyle \underset{\mathrm{𝐤𝐪}}{}}h_𝐤^{}h_{𝐤𝐪}(M_{\mathrm{𝐤𝐪}}\beta _𝐪+N_{\mathrm{𝐤𝐪}}\beta _{𝐪+𝐐})+\mathrm{H}.\mathrm{c}.`$
where $`𝐐=(\pi ,\pi )`$. $`E_0(\tau )=Nx[(1\tau )\mathrm{\Delta }+\mathrm{\Delta }^2/4E_{\mathrm{br}}E_{\mathrm{br}}(2\tau \tau ^2)]`$ with $`x=1/N`$ being the hole concentration and $`\mathrm{\Delta }=2E_{\mathrm{br}}(1\tau )x`$. The hole-orbital-wave coupling functions are $`M_{\mathrm{𝐤𝐪}}=\frac{2t}{\sqrt{N}}(\gamma _𝐤v_𝐪+\gamma _{𝐤𝐪}u_𝐪)`$, $`N_{\mathrm{𝐤𝐪}}=\frac{\sqrt{3}t}{\sqrt{N}}(\eta _𝐤v_𝐪\eta _{𝐤𝐪}u_𝐪)`$ with $`u_𝐪=\{[(A_𝐪+B_𝐪)/\omega _𝐪+1]/2\}^{1/2}`$ and $`v_𝐪=\mathrm{sgn}(B_𝐪)\{[(A_𝐪+B_𝐪)/\omega _𝐪1]/2\}^{1/2}`$. Here short notations are $`\gamma _𝐤=(\mathrm{cos}k_x+\mathrm{cos}k_y)/2`$, $`\eta _𝐤=(\mathrm{cos}k_x\mathrm{cos}k_y)/2`$, $`A_𝐪=3`$$`J+`$$`E_{\mathrm{JT}}`$, and $`B_𝐪=`$$`J`$$`\gamma _𝐪/2`$. The $`\beta _𝐪`$’s are orbital wave operators, $`b_𝐪=u_𝐪\beta _𝐪+v_𝐪\beta _𝐪^{}`$, with dispersion $`\omega _𝐪=\sqrt{A_𝐪(A_𝐪+2B_𝐪)}`$. The bare hole dispersion is $`\epsilon _𝐤(\tau )=\xi (\tau )t\gamma _𝐤`$ with $`\xi (\tau )=\mathrm{exp}(E_{\mathrm{br}}\tau ^2/\omega _0)`$ being the polaronic band narrowing. $`\xi (\tau )`$ is determined by the following equation :

$$E_{\mathrm{br}}=\omega _0\mathrm{ln}\xi \left[1\frac{1}{(1+x)\omega _0}\frac{E_{\mathrm{min}}(\xi )}{\xi }\right]^2,$$
(7)
where $`E_{\mathrm{min}}(\xi )`$ is the minimum of the QP dispersion $`E_𝐤\epsilon _𝐤+\mathrm{Re}\mathrm{\Sigma }(𝐤,E_𝐤)`$ with $`\mathrm{\Sigma }(𝐤,\omega )`$ being the holon self-energy. Note that in this effective Hamiltonian, the JT effect acts as $`E_{\mathrm{JT}}=2\lambda ^2/K`$ in $`A_𝐪`$.

We calculate the holon Green’s function $`G(𝐤,\omega )=[\omega \epsilon _𝐤\mathrm{\Sigma }(𝐤,\omega )]^1`$ treating the hole-orbital-wave coupling within the self-consistent Born approximation (SCBA) . The self-energy is thus of the form

$`\mathrm{\Sigma }(𝐤,\omega )`$ $`=`$ $`{\displaystyle \underset{𝐪}{}}[M_{\mathrm{𝐤𝐪}}^2G(𝐤𝐪,\omega \omega _𝐪)`$ (9)
$`+N_{\mathrm{𝐤𝐪}}^2G(𝐤𝐪,\omega \omega _{𝐪+𝐐})].`$
We test the applicability of the SCBA by numerically diagonalizing $`H_{t\text{-}J}`$ on $`16`$\- and $`18`$-site clusters. In addition, since in the SCBA the AF orbital background is treated within linear orbital-wave theory, the mixed terms $`T_𝐢^xT_𝐣^z+T_𝐢^zT_𝐣^x`$ in $`H_{t\text{-}J}`$, which contribute only in higher order orbital-wave theory, are neglected in the SCBA. It is thus interesting to numerically diagonalize a “truncated” Hamiltonian without these terms . As shown in Fig. 1 and Fig. 2, we find that all of the SCBA results are in good agreement with the exact diagonalization (ED) results, especially with those for the truncated Hamiltonian as expected.

The physically relevant parameter space for LaMnO3 are: $`t0.72`$ eV (energy unit) and $`0.1J0.3`$ are estimated from photoemission experiments . $`\omega _0=0.1`$ is taken from Raman data . $`E_{\mathrm{JT}}=1.5`$ and $`E_{\mathrm{br}}`$ is of order $`E_{\mathrm{JT}}`$ . Numerical studies found that the $`A`$-type spin and $`C`$-type orbital structures were stabilized in this region of parameter space . Below let us discuss the QP properties in different parameter regions of interest. All calculations are performed on the $`16\times 16`$ lattice unless noted.

First, we consider the single hole motion in the pure orbital $`t`$-$`J`$ model (i.e. $`E_{\mathrm{br}}=E_{\mathrm{JT}}=0`$). As displayed in Fig. 1, at any $`𝐤`$, there is a well-defined quasiparticle pole (i.e., zero orbital-wave) at the low energy side which is well separated from a broad, incoherent, multiple-orbital-wave background extending to the full free-electron bandwidth. The bottom and the top of the quasiparticle (QP) band locate at $`(0,0)`$ and $`(\pi ,\pi )`$, respectively. In Fig. 2, the spectrum of the orbital polaron is flat at large momenta, which leads to a strongly distorted density of states with a massive peak at the top of the QP band. In the realistic range of $`0.01J0.5`$, the QP bandwidth $`W2.2J`$ scales with $`J`$ (see Fig. 3). This new low energy scale is quite similar to that in the cuprate $`t`$-$`J`$ model where the spin is conserved during hole hopping . In the latter, the staggered spin background is disturbed by hole propagation, leading to a vanishing bare hole dispersion $`\epsilon _𝐤`$, and thereafter restored by Heisenberg spin flipping, forming a QP band with width $`2J`$ (the characteristic energy of spin waves). In the present case of $`\epsilon _𝐤=t\gamma _𝐤`$, the energy scale of $`W2.2J`$ can be understood in the following way: For small $`J`$, orbital excitations are easily stimulated by incoherent hole motion and accompany the hole propagation. Thus the hole spectral weights $`Z(𝐤)=[1\mathrm{\Sigma }(𝐤,\omega )/\omega ]_{\omega =E_𝐤}^1`$ are strongly reduced by such a cloud of polarized orbital waves. The reduced weights by incoherent hole motion can be approximately obtained by neglecting $`\epsilon _𝐤`$ in the calculation, referred to as $`Z_0(𝐤)`$. Then one can naively express the QP dispersion as $`Z_0(𝐤)\epsilon _𝐤`$. In the range of $`0.01J0.5`$, $`Z_0(𝐤)1.3J/t`$. Therefore, $`W`$ scales with $`J`$.

Second, we consider the case of strong static JT distortions. The contribution of static JT interaction is adding an Ising-like component to the excitations and inducing a large gap in the orbital excitation spectrum. Thus, the JT effect stabilizes the orbital ordering. As a result, even for small $`J`$, orbital excitations are difficultly stimulated. In fact, for $`A_𝐪\xi (\tau )t`$ due to either large $`E_{\mathrm{JT}}`$ or large $`E_{\mathrm{br}}`$, Eq. (9) can be solved analytically in perturbation theory: $`E_𝐤\xi (\tau )t\gamma _𝐤O(\xi ^2t^2/A_𝐪)`$. Thus, the QP band is narrowed mainly by latttice polarons instead of orbital polarons. The QP spectral weight is

$`\xi (\tau )O(\xi ^2t^2/A_𝐪^2)`$ approximately. The QP bandwidth scales with $`t`$. As illustrated in Fig. 3, $`W1.5t`$ is a slowly changing function of $`J`$ at $`E_{\mathrm{JT}}=1.5`$. Fig. 4(a) shows $`W`$ and $`\xi (\tau )`$ as a function of $`E_{\mathrm{br}}`$ at $`E_{\mathrm{JT}}=1.5`$ and $`\omega _0=0.1`$; they behave similarly in general, indicating that lattice polarization overwhelms orbital polarization in a wide range of $`E_{\mathrm{br}}`$. For not too large $`E_{\mathrm{br}}`$, the small deviation of $`W/2t`$ from $`\xi (\tau )`$ is attributed to the remnant hole-orbital-wave coupling. $`W`$ decreases exponentially with $`E_{\mathrm{br}}`$ for $`E_{\mathrm{br}}>12.5`$. This is the Lang-Firsov band narrowing. However, for the realistic value of $`E_{\mathrm{br}}<5`$, $`W>1.2t`$. Therefore, in the presence of strong static JT distortions, the QP bandwidth is strikingly broadened in comparison with $`W2.2J`$ obtained in the purely orbital $`t`$-$`J`$ model even when the quantum effect of polaronic band narrowing is taken into account.

Third, it is interesting to examine the case of no static JT distortions (i.e., $`E_{\mathrm{JT}}=0`$), which is relevant to the experimental fact that the static JT distortion rapidly disappears around $`x0.1`$ in La1-xSrxMnO3 . For not too large $`E_{\mathrm{br}}`$, there is mix of polarization of phonons and orbital-waves. Fig. 4(a) shows the QP bandwidth $`W`$ as a function of $`E_{\mathrm{br}}`$ at $`\omega _0=0.1`$. For $`E_{\mathrm{JT}}=0`$, $`W/2t`$ remains almost unchanged ($`1.1J`$) in the range of $`0E_{\mathrm{br}}10`$ and obviously deviates from the polaronic band narrowing $`\xi (\tau )`$ up to $`E_{\mathrm{br}}17`$. This implies that the QP is of orbital-polaron type for $`E_{\mathrm{br}}<10`$ and is of polaron type for $`E_{\mathrm{br}}>17`$ as well as a mix of the two types for $`10<E_{\mathrm{br}}<17`$. Therefore, for realistic value of $`E_{\mathrm{br}}<5`$, the electron-phonon interaction effect on the QP band can be neglected. The hole-orbital-wave scattering dominates the formation of the QP.

Finally, it should be made clear that the small value of $`\omega _0=0.1`$ (which is however the highest value of phonon frequency observed in Raman spectra ) underlies the unimportance of quantum effects of electron-phonon interaction on the QP band. Note that the lattice polaron effect is the most pronounced in the antiadiabatic limit ($`\omega _0\mathrm{}`$), where $`\gamma 1`$, and is negligible in the adiabatic limit ($`\omega _00`$), where $`\gamma 0`$. At $`\omega _0=0.1`$, $`\tau <0.1`$, the system is close to adiabatic limit. Fig. 4(b) shows the same quantities as Fig 4(a) but at $`\omega _0=0.5`$ which is chosen in Ref. . The quantum effects of hole-phonon interaction are improved remarkably. For example, the critical values of $`E_{\mathrm{br}}`$ at which different QP types occur are 3 times as smaller as those at $`\omega _0=0.1`$.

Summarizing, we present a systematic study on single hole motion in LaMnO3. We show that in the realistic parameter space for LaMnO3, quantum effects of hole-phonon interaction are small. In the purely orbital $`t`$-$`J`$ model, the QP bandwidth $`W`$ scales with $`J`$. Considering the hole-phonon coupling, $`W`$, which however scales with $`t`$, is strikingly broadened by strong static JT lattice distortions even when the polaronic band narrowing is taken into account. We predict that orbital polarization is pronounced for $`x>0.1`$ where static JT distortions disappear. Our results can be tested by future angle-resolved photoemission spectroscopy (ARPES) experiments.

The authors thank P. W. Leung, F. C. Zhang, and H. Zheng for useful discussions. The ED program was implemented on the basis of $`C`$ codes provided by P. W. Leung. W.G.Y. is supported by CUHK 4288/00P 2160148.

Note added.—Very recently, two papers concerning ARPES of LaMnO3 have appeared. Perebeinos and Allen  addressed the Frank-Condon broadening effect driven by electron-phonon interaction on the bare hole dispersion in the JT-ordered ground state. Brink, Horsch, and Oleś (BHO)  calculated the single-hole spectral functions for the purely orbital $`t`$-$`J`$ model using the SCBA and discussed the crystal-field effect on the QP band. Their pieces of work are in a sense complementary to ours. The present work takes into account both of orbital polarization and lattice polarization, giving rise to a different, yet more realistic picture from BHO’s.