Temperature Dependence of Pyroelectricity

Szigeti, B.

doi:10.1103/physrevlett.35.1532

Cited by 54 publications

(25 citation statements)

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“…A theory of pyroelectricity was constructed by Born 21 and Szigeti 22 . Two main contributions were identified: The primary pyroelectricity (at constant external strain) and the secondary pyroelectricity (associated with thermal expansion).…”

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confidence: 99%

“…One often-mentioned exception is the case of tourmaline in which the secondary pyroelectricity dominates 4 . Furthermore, the primary contribution was divided into two parts 21,22 : contributions from the mean displacements of atoms as rigid ions and from the electronic redistribution caused by thermal vibrations (known as electron-phonon renormalization). The former, i.e.…”

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confidence: 99%

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Mechanisms of Pyroelectricity in Three- and Two-Dimensional Materials

Liu

Pantelides

2018

Phys. Rev. Lett.

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Pyroelectricity is a very promising phenomenon in three- and two-dimensional materials, but first-principles calculations have not so far been used to elucidate the underlying mechanisms. Here we report density-functional theory (DFT) calculations based on the Born-Szigeti theory of pyroelectricity, by combining fundamental thermodynamics and the modern theory of polarization. We find satisfactory agreement with experimental data in the case of bulk benchmark materials, showing that the so-called electron-phonon renormalization, whose contribution has been traditionally viewed as negligible, is important. We predict out-of-plane pyroelectricity in the recently synthesized Janus MoSSe monolayer and in-plane pyroelectricity in the group-IV monochalcogenide GeS monolayer. It is notable that the so-called secondary pyroelectricity is found to be dominant in GeS monolayer. The present work opens a theoretical route to study the pyroelectric effect using DFT and provides a valuable tool in the search for new candidates for pyroelectric applications.

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Mechanisms of Pyroelectricity in Three- and Two-Dimensional Materials

Liu

Pantelides

2018

Phys. Rev. Lett.

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“…But if I follow their procedure and expand AU, the temperature-dependent part of U, in powers of Ap, I must write AU = a 1 Ap + terms in (Ap) 2 , (Ap) 3 , etc. (2) instead of their Eq. (1).…”

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Low-Temperature Behavior of Pyroelectricity—A Reply

Szigeti

1976

Phys. Rev. Lett.

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k all three must be proportional to &/ and hence to each other." But unfortunately, since /3 ;J -=f(\kj\) 9 with/(0)=0, satisfies Szigeti's requirements, his argument also implicitly assumes analyticity at wave number k 5 =0. Though the rather numerous assumptions and approximations are otherwise clearly discussed by Szigeti, it is this single, unproven assumption that puts the secondorder dipole terms on the same footing as the anharmonicity, described by b ajj .Although, of course, we have not proved the validity of the molecular-field assumption (1) , 5 we have demonstrated that Szigeti's assumption conflicts with it. On the other hand, if the secondorder dipole terms are set equal to zero in his work from the outset, then his paper gives a correct, microscopic derivation of the rigid-ion result, II x OCT 3^ which was obtained by different arguments in our earlier work. 3 1 B. Szigeti, Phys. Rev. Lett. 35, 1532Lett. 35, (1975). 2 M. Born, Rev. Mod. Phys. JL7, 245 (1945). 3a P. J. Grout and N. H. March, Phys" Lett. 47A, 288 (1974). 3b P. J. Grout, N. H. March, and T. L 0 Thorp, J. Phys. C 8, 2167 (1975). 4 A conceivable way in which this could come about, suggested by Eq. (2.16) of Ref. 3b, is that the coefficient u 2 in Eq.(1) involves the difference ey-e^ between the static and high-frequency dielectric constants in such a manner tha.tu 2^~c o as Co-e^--0, the last result obviously holding in the rigid-ion limit. Such a divergence of u 2 would then herald the presence of a lower-order term in Eq. (1), proportional to \Ap\, in this singular, rigid-ion limit. 5 Indeed, we have shown elsewhere that for a ferromagnet Eq. (1) must be replaced by AU<* (Ap) m where m> 1, Thus, for a ferromagnet we have the rigorous result thatd(AU)/d(Ap) 9 at Ap = 0, is zero. This last result follows also for a pyroelectric if (1) is assumed, whereas if a term ^IA^I is included in (1), as it must be for rigid ions, then this zero derivative condition is violated.The objections by Grout and March against the author's previous paper on pyroelectricity are answered. The earlier statement concerning the behavior of certain expansion coefficients near k = 0 is proved. The conclusions are compared with the results of Born and Huang.In the preceding Comment, Grout and March 1 criticize my recent Letter 2 on pyroelectricity. They say that the molecular-field theory predicts that the pyroelectric coefficient should be proportional to T and not to T 3 at very low temperatures and that my statement concerning the wavenumber dependence of the coefficient fi 5j near k j = 0 is incorrect. It will be shown that both criticisms are erroneous.Since we are discussing the primary pyroelectric coefficient n^ we consider the solid at constant strain. Denote by p(0) the expectation value of the macroscopic dipole moment at T = 0; and by p, the same quantity at temperature T. p(0) contains the contribution of the zero-point vibrations. We may normalize £ and/>(0) to 1 mole of substance. I further define Ap by p =p(0) + Ap. These three quantities have t...

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“…15, we can determine the reliable temperature range from 0 to 600 K ͑Ref. 16͒ where the primary pyroelectric coefficient is proportional to C V .…”

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The contributions of the acoustic modes and optical modes to the primary pyroelectric coefficient of GaN

Yan

Zhang

Xie

et al. 2009

Applied Physics Letters

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As competitive next generation pyroelectric sensors, the pyroelectricity of GaN has been investigated. The specific heat of the wurtzite GaN is calculated from the Raman-scattering data. The contributions of the acoustic modes and optical modes to the primary pyroelectric coefficient of GaN are calculated from 0 to 600 K. An explicit expression of the primary pyroelectric coefficient as a function of temperature is derived. It is found that the primary pyroelectric coefficient of GaN can be expressed as the sum of the Debye function and Einstein function. It is substantially different from that of conventional ferroelectrics-based pyroelectric devices which can be described only by the Einstein function.

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Temperature Dependence of Pyroelectricity

Cited by 54 publications

References 6 publications

Mechanisms of Pyroelectricity in Three- and Two-Dimensional Materials

Mechanisms of Pyroelectricity in Three- and Two-Dimensional Materials

Low-Temperature Behavior of Pyroelectricity—A Reply

The contributions of the acoustic modes and optical modes to the primary pyroelectric coefficient of GaN

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