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Register a new userFirst-principles calculations of phonon and thermodynamic properties of AlRE (RE= Y, Gd, Pr, Yb) intermetallic compounds
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The phonon and thermodynamic properties of rare-earth-aluminum intermetallics AlRE (RE=Y, Gd, Pr, Yb) with B2-type structure are investigated by performing density functional theory and density functional perturbation theory within the quasiharmonic approximation. The phonon spectra and phonon density of states, including the phonon partial density of states and total density of states, have been discussed. Our results demonstrate that the density of states is mostly composed of Al states at the high frequency. The temperature dependence of various quantities such as the thermal expansions, the heat capacities at constant volume and constant pressure, the isothermal bulk modulus, and the entropy are obtained. The electronic contribution to the specific heat is discussed, and the presented results show that the thermal electronic excitation affecting the thermal properties is inessential.
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We have investigated the finite temperature elastic properties of AlRE (RE=Y, Tb, Pr, Nd, Dy) with B2-type structures from first principles. The phonon free energy and thermal expansion is obtained from the quasiharmonic approach based on density-functional perturbation theory. The static volume-dependent elastic constants are obtained from energy-strain functions by using the first-principles total-energy method. The comparison between our predicted results and the ultrasonic experimental data for a benchmark material Al provides excellent agreements. At T = 0K, our calculated values of lattice equilibrium volume and elastic moduli of our calculated AlRE (RE=Y, Tb, Pr, Nd, Dy) intermetallics agree well with the previous theoretical results. The temperature dependent elastic constants exhibit a normal behavior with temperature, i.e., decrease and approach linearity at higher temperature and zero slope around zero temperature. Furthermore, the anisotropy ratio and sound velocities as a function of temperature has also been discussed.
Rare-earth (RE) based frustrated magnets as typical systems of combining strong spin-orbit coupling, geometric frustration and anisotropic exchange interactions, can give rise to diverse exotic magnetic ground states such as quantum spin liquid (QSL). The discovery of new RE-based frustrated materials is crucial for exploring the exotic magnetic phases. Herein, we report the synthesis, structure and magnetic properties of a family of melilite-type RE2Be2GeO7 (RE = Pr, Nd, Gd-Yb) compounds crystallized in a tetragonal structure, where magnetic RE3+ ions lay out on Shastry-Sutherland lattice (SSL) within ab-plane and are well separated by nonmagnetic GeBe2O7 polyhedrons along c-axis. Temperature-dependent susceptibilities and isothermal magnetization M(H) measurements reveal that most RE2Be2GeO7 compounds except RE=Tb show no magnetic ordering down to 2 K despite the dominant antiferromagnetic (AFM) interactions, where Tb2Be2GeO7 undergoes AFM transition with Neel temperature TN~ 2.5 K and field-induced spin flop behaviors (T< TN). In addition, the calculated magnetic entropy change from the isothermal M(H) curves reveal a viable magnetocaloric effect (MCE) for RE2Be2GeO7 (RE =Gd, Dy) in liquid helium temperature regimes, Gd2Be2GeO7 shows maximum Sm up to 54.8 J K-1 Kg-1 at H= 7 T and Dy2Be2GeO7 has largest value Sm=16.1 J K-1 kg-1 at H= 2 T in this family. More excitingly, rich diversity of RE ions in this family enables an archetype for exploring exotic quantum magnetic phenomena with large variability of spin located on SSL lattice.
Using the density functional theory (DFT) formulated within the framework of the plane-wave basis projector augmented wave (PAW) method, the temperature-dependent elastic properties of MgRE (RE=Y, Dy, Pr, Sc, Tb) intermetallics with B2-type structure are presented from first-principles. Our calculations are based on the fact that the elastic moduli as a function of temperature mainly results from thermal expansion. The comparison between the predicted results and the available experimental data for a benchmark material NiAl provides good agreements. At $T=0K$, our calculated values of lattice parameter and elastic moduli for MgRE intermetallics show excellent agreement with previous theoretical results and experimental data. While temperature increases, we find that the elastic constants decrease and approach linearity at higher temperature and zero slope around zero temperature.
We combine first-principles calculations and Boltzmann transport theory to study the electrical transport properties of intermetallic compound YbAl3. To accurately predict the electronic relaxation time, we use the density functional perturbation theory and Wannier interpolation techniques which can effectively treat the electron-phonon scattering. Our calculated transport coefficients of YbAl3 are in reasonable agreement with the experimentally measured results. Strikingly, we discover that in evaluating the Seebeck coefficient of YbAl3, the scattering term has a larger contribution than the band term and should be explicitly considered in the calculations, especially for the case with localized bands near the Fermi level. Moreover, we demonstrate that by reducing the sample size to less than ~30 nm, the electronic thermal conductivity of YbAl3 can be sufficiently suppressed so that the thermoelectric figure of merit can be further enhanced.
The third-order elastic moduli and pressure derivatives of the second-order elastic constants of novel B2-type AlRE (RE=Y, Pr, Nd, Tb, Dy, Ce) intermetallics are presented from first-principles calculations. The elastic moduli are obtained from the coefficients of the polynomials from the nonlinear least-squares fitting of the energy-strain functions. The calculated second-order elastic constants of AlRE intermetallics are consistent with the previous calculations. To judge that our computational accuracy is reasonable, the calculated third-order constants of Al are compared with the available experimental data and other theoretical results and found very good agreement. In comparison with the theory of the linear elasticity, the third-order effects are very important with the finite strains are lager than approximately 3.5%. Finally, the pressure derivative has been discussed.
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