Home Search Collections Journals About Contact us My IOPscience Theoretical description of the SrPt3P superconductor in the strong-coupling limit This content has been downloaded from IOPscience. Please scroll down to see the full text. 2014 Phys. Scr. 89 125701 (http://iopscience.iop.org/1402-4896/89/12/125701) View the table of contents for this issue, or go to the journal homepage for more Download details: IP Address: 176.9.124.142 This content was downloaded on 24/11/2014 at 11:59 Please note that terms and conditions apply. | Royal Swedish Academy of Sciences Physica Scripta Phys. Scr. 89 (2014) 125701 (6pp) doi:10.1088/0031-8949/89/12/125701 Theoretical description of the SrPt3P superconductor in the strong-coupling limit R Szczȩ ś niak1,2, A P Durajski1 and Ł Herok2 1 Institute of Physics, Czȩstochowa University of Technology, Ave. Armii Krajowej 19, 42–200 Czȩstochowa, Poland 2 Institute of Physics, Jan Długosz University, Ave. Armii Krajowej 13/15, 42–200 Czȩstochowa, Poland E-mail: adurajski@wip.pcz.pl Received 17 May 2014, revised 31 July 2014 Accepted for publication 8 September 2014 Published 18 November 2014 Abstract The thermodynamic properties of a SrPt3P compound in the superconducting state have been investigated by taking the Eliashberg approach. The anti-perovskite SrPt3P is identified as a strong-coupling (λ = 1.33) s-wave superconductor with 2Δ (0) k B TC = 4.35, where the zerotemperature energy gap (2Δ (0)) obtained from the Eliashberg calculations is 3.15 meV. The critical temperature TC was recently reported to be 8.4 K and this paper confirms the Coulomb pseudopotential repulsions ( μ⋆ ) to be equal to 0.123. Moreover, the free energy difference between the superconducting and the normal state has been calculated. On the basis of the obtained results, the specific heat for the superconducting and the normal state, as well as the thermodynamic critical field, have been determined. It has been also proved that the electron effective mass is high and reaches its maximum equal to 2.46me for the critical temperature. Keywords: superconductors, anti-perovskite compound, thermodynamic properties (Some figures may appear in colour only in the online journal) Iron pnictides, like cuprates, represent a fascinating class of materials that exhibit unconventional superconductivity properties. In these compounds, not only is the highest TC interesting, but also the ratio between the superconducting energy gap and transition temperature 2Δ k B TC is anomalously large and well above the predictions of classical Bardeen–Cooper–Schrieffer (BCS) theory [1]. Pnictides without iron can also exhibit superconductivity, however their TC values are significantly lower than those of iron-based superconductors [2]. Recently, the platinum-based superconductor family with chemical composition APt3P (where A = Sr, Ca and La) and experimental values of critical temperatures TC equal to 8.4 K, 6.6 K and 1.5 K, respectively, has been reported [3]. The crystal structures of these pnictides were experimentally determined to be anti-perovskite and have tetragonal space group P4/nmm [4]. In this paper, we determine the basic thermodynamic properties of the superconducting state in a SrPt3P compound. The strong-coupling Eliashberg formalism has been employed due to a large value of electron–phonon coupling 0031-8949/14/125701+06$33.00 parameter (λ = 1.33). This model has been found to be highly accurate for materials with λ ⩾ 1 [5, 6]; for small coupling constants this approach has led to practically the same results for thermodynamic properties of superconductors as the BCS theory [7]. In particular, we have calculated the exact value of Coulomb pseudopotential, the ratio of the energy gap to the critical temperature (R Δ ≡ 2Δ (0) k B TC ), the value of the parameter RC ≡ ΔC ( TC ) C N ( TC ) (where ΔC denotes the specific heat jump and CN is the specific heat of the normal state), the ratio R H ≡ TC C N ( TC ) HC2 (0) (where HC represents the thermodynamic critical field) and the electron effective mass (me⋆ ). In general, analytically solving the Eliashberg equations is impossible therefore the exact results for the halffilled electron band have been obtained by means of the iteration method, which were described in [9] and successfully used in recent works [6, 10]. The starting point of the Eliashberg model is the Fröhlich Hamiltonian which describes the interaction of electron gas with phonons. In the second quantization it takes the 1 © 2014 The Royal Swedish Academy of Sciences Printed in the UK R Szczȩ śniak et al Phys. Scr. 89 (2014) 125701 following form [11]: H≡ representation [14]: ∑εk ck†σ ckσ + ∑ωq bq† bq + ∑gk (q) ck† + qσ ckσ ϕq . kσ q (1) ϕ ( ω + iδ ) = kqσ The first two terms represent the non-interacting electrons and phonons, respectively. The third term describes the electron–phonon interaction. Moreover, εk ≡ εk − μ; εk and μ denote the electron band energy and the chemical potential, respectively. For a two-dimensional square lattice and the nearest-neighbour hopping integral t, we have: εk = −tγ (k ), where γ (k ) ≡ 2 ⎡⎣ cos ( k x ) + cos k y ⎤⎦. Symbols ckσ and ck†σ denote the electron annihilation and creation operator in the Bloch state with momentum k and spin σ. Symbol ωq stands for the energy of phonons and bq (bq†) is the phonon annihilation (creation) operator. The matrix element gk (q ) describes the electron–phonon coupling function and ϕq ≡ b−†q + bq [11]. Let us notice that using a canonical transformation, during the elimination of the phonon degrees of freedom in Fröhlich Hamiltonian, it is possible to obtain the Hamiltonian of the BCS theory [7]. In order to bring out the Eliashberg equations the Fröhlich Hamiltonian should be rewritten with the use of the Nambu spinors [12]. Next, by using the matrix Matsubara functions the Dyson equations are determined. In the last step, the Eliashberg set is determined in a self-consistent way [7]. Equations of the Eliashberg theory can be formulated in terms of both real and imaginary frequency axes. On the imaginary axis, the equations for the order parameter function ϕn ≡ ϕ ( iωn ) and the wave function renormalization factor Z n ≡ Z ( iωn ) take the following form [13]: ϕn = ( ) ⋆ M λ iω − iω ( n m ) − μ θ ωc − ωm π ϕm , ∑ β m =−M ωm2 Z m2 + ϕm2 λ ( iωn − iωm ) 1 π ωm Z m , ∑ ωn β m =−M ω 2 Z 2 + ϕ 2 m m m ∫0 Ω max dΩ Ω α 2F (Ω). Ω − z2 2 ⎡ λ ( ω − iω ) − μ ⋆ θ ω − ω ⎤ m c m ⎦ ⎣ ( ) m =−M + ϕm2 dω′α 2F ( ω′) ⎡⎣ ⎡⎣ N ( ω′) + f ( ω′ − ω) ⎤⎦ + iπ ∫0 × ⎤ ⎥ ⎥ 2 2 ( ω − ω′) Z ( ω − ω′ + iδ ) − ϕ2 ( ω − ω′ + iδ ) ⎥⎦ + iπ ∫0 × ⎤ ⎥ ⎥ (5) 2 2 2 ( ω + ω′) Z ( ω + ω′ + iδ ) − ϕ ( ω + ω′ + iδ ) ⎥⎦ ϕ ( ω − ω′ + iδ ) +∞ dω′α 2F ( ω′) ⎡⎣ ⎡⎣ N ( ω′) + f ( ω′ + ω) ⎤⎦ ϕ ( ω + ω′ + iδ ) and Z ( ω + iδ ) = 1 + + iπ ω +∞ ∫0 i π ωβ M ∑ λ ( ω − iω m ) m =−M ⎡ dω′α 2F ( ω′) ⎢ ⎡⎣ N ( ω′) ⎣ ωm Z m ωm2 Z m2 + ϕm2 + f ( ω′ − ω) ⎤⎦ ⎤ ( ω − ω′) Z ( ω − ω′ + iδ ) ⎥ ⎥ 2 2 ( ω − ω′) Z ( ω − ω′ + iδ ) − ϕ2 ( ω − ω′ + iδ ) ⎥⎦ × + iπ ω +∞ ∫0 ⎡ dω′α 2F ( ω′) ⎢ ⎡⎣ N ( ω′) + f ( ω′ + ω) ⎤⎦ ⎣ ⎤ (2) × (3) ( ω + ω′) Z ( ω + ω′ + iδ ) ⎥ ⎥, 2 2 ( ω + ω′) Z ( ω + ω′ + iδ ) − ϕ2 ( ω + ω′ + iδ ) ⎥⎦ (6) where symbols N (ω) and f (ω) are the Bose and Fermi distributions, respectively. The Eliashberg equations have been solved for 2201 Matsubara frequencies (M = 1100). In the considered case, the convergence of the solutions has been obtained for T ⩾ T0 , where T0 = 0.5 K. The Coulomb pseudopotential, apart from the Eliashberg function, is the second input parameter in the Eliashberg equations. The physical value of the Coulomb pseudopotential μC⋆ has been chosen in order to reproduce the experimental value of critical temperature. On the basis of the expression ⎡⎣ Δm = 1 ⎤⎦ μ = μ ⋆ = 0 for TC, where the critical tem- where ωn stands for the Matsubara frequency: ωm ≡ (π β ) (2 m − 1) and symbol β is associated with the −1 Boltzmann constant kB in the following way: β ≡ ( k B T ) . The order parameter is defined by the formula: Δn ≡ ϕn Z n . The pairing kernel for the electron–phonon interaction can be defined as: λ (z ) ≡ 2 ωm2 Z m2 +∞ M Zn = 1 + M ∑ ϕm × ( ) π β (4) Our calculation is based on the Eliashberg spectral function α 2F (Ω ) determined in [8], where the value of the maximum phonon frequency (Ωmax ) is equal to 52.35 meV. Symbol μ⋆ represents the Coulomb pseudopotential, which models the depairing interaction between the electrons. The quantity θ denotes the Heaviside function, and ωc is a cut-off frequency, chosen three times the maximum phonon frequency: ωc = 3Ωmax . The form of the functions ϕ and Z on the real axis has been determined using the Eliashberg equations in the mixed C perature has been taken from the experimental measurement exp of resistive transition (⎡⎣ TC ⎤⎦ = 8.4 K [3]), we obtained SrPt 3P ⎡⎣ μ ⋆ ⎤⎦ C SrPt 3P = 0.123. In figures 1(a) and (b), the dependency of the order parameter on the number m for the selected values of the Coulomb pseudopotential and the full dependency of Δm = 1 (μ⋆ ) have been presented, respectively. The high value of the Coulomb pseudopotential suggests that the critical temperature of SrPt3P cannot be 2 R Szczȩ śniak et al Phys. Scr. 89 (2014) 125701 The re-parametrized Allen–Dynes expression takes the following form: k B TC = f1 f2 ⎡ ⎤ ω ln − 1.172(1 + λ) ⎥ exp ⎢ , ⎢⎣ λ − μ* (1 + 0.1λ) ⎥⎦ 1.44 (7) where the strong-coupling correction function (f1) and the shape correction function (f2) are given by the expressions: ⎛ ω2 ⎞ 1 − 1⎟ λ2 3 ⎤3 ⎜ ⎡ ⎛ λ ⎞2 ⎝ ω ln ⎠ f1 ≡ ⎢ 1 + ⎜ ⎟ ⎥ and f2 ≡ 1 + . (8) 2 2 ⎢ ⎥ Λ ⎝ ⎠ + λ Λ 1 2 ⎣ ⎦ Symbol λ denotes the electron-phonon coupling constant: Figure 1. (a) The order parameter on the imaginary axis for the λ≡2 selected values of the Coulomb pseudopotential (the first 50 values of Δm have been presented). (b) The full dependency of the maximum value of the order parameter on the Coulomb pseudopotential. Ω max ∫0 dΩ α 2F (Ω) . Ω (9) The quantity ω2 represents the second moment of the normalized weight function: ω2 ≡ 2 λ ∫0 Ω max dΩα 2F (Ω) Ω (10) and ω ln is the logarithmic average of the phonon frequencies: ⎡2 ω ln ≡ exp ⎢ ⎣λ ∫0 Ω max dΩ ⎤ α 2F (Ω) ln(Ω) ⎥ . Ω ⎦ (11) In particular, for SrPt3P the following values have been obtained: λ = 1.33, ω 2 = 9.76 meV , and ω ln = 6.63 meV. The fitting functions Λ1 and Λ2 are defined as: Λ1 ≡ 1.2 1 + 4.75μ* and ( ) ( )( Λ2 ≡ 0.09 1 − 0.55μ* ) ω 2 ω ln . Based on the solutions of Eliashberg equations defined on the imaginary axis, we have calculated the free energy difference between the superconducting and the normal state ( ΔF ) using the following formula [7]: Figure 2. The dependency of the critical temperature on the values of the Coulomb pseudopotential determined with the use of the selected methods. The arrow shows the experimental value of TC for μC⋆ = 0.123. ΔF 2π =− ρ (0) β M ∑ m =1 ( ωm2 + Δm2 − ωm ⎛ ωm × ⎜ Z mS − Z mN ⎜ ωm2 + Δm2 ⎝ correctly evaluated by means of the original and modified by the Allen and Dynes McMillan equation for TC [15, 16]. In particular, we have: 7.96 K and 7.19 K, respectively when the physical value of the critical temperature amounts to 8.4 K [3]. The strict dependency of the critical temperature on the Coulomb pseudopotential is presented in figure 2. We can see that the critical temperature calculated in the analytical way is underestimated, especially in the range of the higher values of μ⋆. In the considered case, we have re-parametrized the Allen–Dynes expression using the least square method and 300 values of T μ⋆ for μ⋆ from the range 0.1–0.2. The exact results have been obtained based on the condition ⎡⎣ Δm = 1 ⎤⎦ = 0. T =T ) ⎞ ⎟. ⎟ ⎠ (12) Moreover, the thermodynamic critical field, deviation function of the thermodynamic critical field, and specific heat difference between the superconducting and the normal state have been determined using the following expressions: HC − 8π [ΔF ρ (0) ] , (13) ⎡ ⎛ T ⎞2 ⎤ Hc (T ) ⎢ − 1−⎜ ⎟ ⎥, ⎢⎣ Hc (0) ⎝ Tc ⎠ ⎥⎦ (14) ρ (0) ( ) D= and C 3 = R Szczȩ śniak et al Phys. Scr. 89 (2014) 125701 Figure 4. The specific heat for the superconducting (open circles) and the normal state (full circles) as a function of the temperature. At TC the characteristic jump has been marked by a vertical line. The dependency of the specific heats of the superconducting and the normal state as a function of the temperature is presented in figure 4. The specific heat in normal state CN is given as: C N k B ρ (0) = γ β , where the Sommerfield constant is defined as: γ ≡ (2 3) π 2 (1 + λ ). The jump in the specific heat at the transition temperature finds its origin in the fact that the superconducting gap opens up exponentially fast [17]. The above results enable the determination of the fundamental dimensionless parameters: Figure 3. (a) The free energy difference between the super- conducting and normal state (full circles) and the thermodynamic critical field (open circles) as a function of the temperature. (b) Deviation of the thermodynamic critical field as a function of reduced temperature. ΔC 1 d 2 [ΔF ρ (0) ] =− . k B ρ (0) β d ( k B T )2 RH ≡ (15) TC C N ( TC ) HC2 (0) and RC ≡ ΔC ( TC ) C N ( TC ) . (16) In the framework of the weak-coupling limit, their values are universal and equal to 0.168 and 1.43, respectively [20, 21]. For the SrPt 3P compound these thermodynamic parameters of the superconducting state significantly deviate from the prediction of the BCS theory, in particular: R H = 0.136 and RC = 2.57. It is connected with the fact that the Eliashberg formalism, in contrast to the BCS model, does not omit the strong-coupling and retardation effects. The Eliashberg equations in the mixed representation have been solved for an identical range of temperatures and Coulomb pseudopotential as in the case of the imaginary axis. In figures 5 and 6 the form of the order parameter and the wave function renormalization factor for the range of the frequencies from 0 to Ωmax and for the selected temperatures are shown, respectively. We can notice that for low frequencies, the non-zero values are taken only by the real part of the order parameter and the wave function renormalization factor. The obtained result indicates that in the considered range of frequencies the damping effects related with the imaginary part of these functions do not exist. Moreover, it has been stated that the shapes of the calculated functions are strongly correlated with the complicated form of the Eliashberg function. Let us notice that the dependency of the order parameter and the wave function renormalization factor on temperature can be traced In figure 3(a), the dependencies of ΔF ρ (0) and HC ρ (0) functions on the temperature are plotted. From a physical point of view, the negative values of ΔF prove that the superconducting state is stable to the critical temperature. It should be emphasized that the strong-coupling Eliashberg theory of superconductivity was designed to explain anomalous properties of superconducting, which weak-coupling BCS theory cannot describe. In particular, the BCS theory was developed for materials with spherical Fermi surfaces. The results presented in [3] point to the fact that the charge carriers, accommodated in the multiple Fermi surface pockets, couple very strongly with low lying phonons and that strong-coupling superconductivity is realized in the SrPt3P compound. In this material, the strong-coupling effects and deviation from the BCS theory can be observed in the deviation function of the thermodynamic critical field, which is presented in figure 3(b). The positive values of the D function can be observed for the strong electron-phonon coupling (λ > 1) and D is negative for weak coupling (λ < 1) [18]. We can see that for SrPt3P the coupling is strong. Results predicted by BCS theory are presented with a dashed line [19]. Moreover the shaded area denotes the weak coupling region. 4 R Szczȩ śniak et al Phys. Scr. 89 (2014) 125701 Figure 5. The real and imaginary part of the order parameter on the real axis for the selected temperature values. The rescaled Eliashberg function 2α2F(Ω) is plotted in the background. Figure 6. The dependency of the real and imaginary part of the wave function renormalization factor on the frequency for the selected temperature values. The rescaled Eliashberg function 2α2F(Ω) is plotted in the background. most conveniently after plotting functions Δ (T ) and Z 0 (T ), where Z 0 = Re [Z (0) ] (see figure 7). Our results for Δ (T ) and Z 0 (T ) functions can be parametrized using the expressions: ⎛ T ⎞β Δ (T ) = Δ (0) 1 − ⎜ ⎟ ⎝ TC ⎠ and ⎛ T ⎞β ⎡ ⎤ Z 0 (T ) = ⎣ Z 0 ( TC ) − Z 0 ( T0 ) ⎦ ⎜ ⎟ + Z 0 ( T0 ) ⎝ TC ⎠ where Δ (0) = 1.575, Z 0 ( T0 ) = 2.245, Z 0 ( TC ) = 2.460 and β = 3.8. It is worth noting that, in the framework of the BCS model, the parameter β is equal to 3. The maximum value of the order parameter has been achieved for temperature equal to 0.5 K. For that reason the order parameter for T0 = 0.5 K can be used in the calculations of the energy gap at the temperature of zero Kelvin (2Δ (0) = 3.15 meV). It is worth emphasizing that this result reproduces recent experimental reports very well, where Δ (0) = 1.58(2) meV [22]. Figure 7(a) presents the reduced temperature dependency of normalized energy gap for SrPt3P in comparison with the Figure 7. (a) The normalized energy gap at the reduced temperature. (b) The dependency of the wave function renormalization factor on the temperature. 5 R Szczȩ śniak et al Phys. Scr. 89 (2014) 125701 Acknowledgments BCS weak-coupling limit normalized energy gap (red line). On first sight, the figure reveals deviations from the weakcoupling BCS limit. However, for weak-coupling tin (Sn) the relation Δ (T ) Δ (0) as a function of T TC takes almost identical results, like in the case of SrPt3P [23]. On the other hand, for strong-coupling lead (Pb), this relation takes a BCS-like shape [24]. So the deviation in figure 7(a) cannot be a decisive one, requiring the use of Eliashberg analysis. From a physical point of view, the strong-coupling deviation effects are described satisfactorily in terms of the parameter k B TC ω ln , which in the weak-coupling limit, one can assume to be zero. In the case of SrPt3P and Pb, we have obtained: 0.11 and 0.13, respectively. On the other hand, for Sn this value is equal to 0.04 which is close to the weak-coupling limit [16, 23]. The value of the dimensionless ratio R Δ ≡ 2Δ (0) k B TC equals 4.35 and is clearly larger than the BCS value of 3.53. This situation is a consequence of the strong-coupling electron–phonon interactions and retardation effects existing in the investigated compound. Similar results were observed in strong-coupling simple elements like lead (4.24) and mercury (4.41), for tin the value close to BCS prediction (3.6) was observed [24, 25]. The ratio of the electron effective mass (me⋆ ) to the band electron mass (me) has been obtained on the basis of the data presented in figure 7(b). We have used the expression: me⋆ me = Re [Z (0) ]. It has been stated that me⋆ takes a high value in the whole range of the temperature, where the superconducting state exists, and its maximum is equal to 2.46me at the critical temperature. To summarize, the superconducting property of the SrPt3P compound has been investigated using the strongcoupling Eliashberg theory of superconductivity. The Elishberg phonon spectral function has been essential in determining: (i) the physical value of Coulomb pseudopotential (μ⋆ =0.123); (ii) the thermodynamic critical field and the specific heat jump at TC; (iii) the energy gap at the temperature of zero Kelvin (2Δ (0) = 3.15 meV) and the electron effective mass at TC (me⋆ = 2.46me ); (iv) the dimensionless ratios R H = 0.136, RC = 2.57 and R Δ = 4.35. On the basis of obtained results we can state that the properties of the superconducting state of SrPt3P differ markedly from the predictions of BCS theory which, in contrast to Eliashberg theory, omits a very important role of the strong-coupling and phonon retardation effects. All numerical calculations were based on the Eliashberg function sent to us by Dr Alaska Subedi to whom we are very thankful. 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