Response Properties of Periodic Materials Subjected to External Electric and Magnetic Fields

Maschio, Lorenzo; Rérat, Michel; Springborg, Michael

doi:10.1007/978-981-10-5651-2_5

Cited by 4 publications

(6 citation statements)

References 61 publications

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“…In CRYSTAL17, the locality of the atom-centered basis functions adopted is exploited, allowing for the evaluation of such derivatives in a simple and straightforward manner. 29,31 A similar approach, but based on the localization of the wavefunction, is adopted in the BoltzWann code 32 that was not used in this work.…”

Section: ■ General Theory and Methodologymentioning

confidence: 99%

“…In the BoltzTraP program, the bands are interpolated based on symmetry-adapted planewaves that are, then, used to estimate the derivative in eq . In CRYSTAL17, the locality of the atom-centered basis functions adopted is exploited, allowing for the evaluation of such derivatives in a simple and straightforward manner. , A similar approach, but based on the localization of the wavefunction, is adopted in the BoltzWann code that was not used in this work.…”

Section: General Theory and Methodologymentioning

confidence: 99%

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Thermoelectric Properties of p-Type Cu₂O, CuO, and NiO from Hybrid Density Functional Theory

et al. 2018

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The electronic transport coefficients of three Earth-abundant metal oxides Cu2O, CuO, and NiO were investigated using hybrid density functional theory (DFT). Hybrid DFT methods combined with local Gaussian-type basis sets enabled band structure studies on both non-magnetic and magnetic p-type metal oxides without empirical corrections. The CRYSTAL code was used for obtaining the wavefunction, and the transport properties were calculated with two different methodologies to benchmark their accuracy: a numerical approach as implemented in the BoltzTraP code and an analytical approach recently implemented in CRYSTAL17. Both computational methods produce identical results in good agreement with experimental measurements of the Seebeck coefficient. The predicted electrical conductivities are overestimated, owing likely to the used approximation of a constant electronic relaxation time in the calculations, as explicit electron scattering is neglected and relaxation time is considered only as a free parameter. The obtained results enable us to critically review and complement the available theoretical and experimental literature on the studied p-type thermoelectric metal oxide materials.

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Section: ■ General Theory and Methodologymentioning

confidence: 99%

Section: General Theory and Methodologymentioning

confidence: 99%

Thermoelectric Properties of p-Type Cu₂O, CuO, and NiO from Hybrid Density Functional Theory

et al. 2018

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“…Furthermore, the algorithm here described could be very useful to optimize basis sets for post-HF correlation methods 20 , 56 as well as for response properties. 57 − 59 …”

Section: Discussionmentioning

confidence: 99%

Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific Optimizations

Daga

Civalleri

Maschio

2020

J. Chem. Theory Comput.

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It is customary in molecular quantum chemistry to adopt basis set libraries in which the basis sets are classified according to either their size (triple-ζ, quadruple-ζ, ...) and the method/property they are optimal for (correlation-consistent, linear-response, ...) but not according to the chemistry of the system to be studied. In fact the vast majority of molecules is quite homogeneous in terms of density (i.e., atomic distances) and types of bond involved (covalent or dispersive). The situation is not the same for solids, in which the same chemical element can be found having metallic, ionic, covalent, or dispersively bound character in different crystalline forms or compounds, with different packings. This situation calls for a different approach to the choice of basis sets, namely a system-specific optimization of the basis set that requires a practical algorithm that could be used on a routine basis. In this work we develop a basis set optimization method based on an algorithm–similar to the direct inversion in the iterative subspace–that we name BDIIS. The total energy of the system is minimized together with the condition number of the overlap matrix as proposed by VandeVondele et al. [ J. Chem. Phys. 2007 227 114105 ]. The details of the method are here presented, and its performance in optimizing valence orbitals is shown. As demonstrative systems we consider simple prototypical solids such as diamond, graphene sodium chloride, and LiH, and we show how basis set optimizations have certain advantages also toward the use of large (quadruple-ζ) basis sets in solids, both at the DFT and Hartree–Fock level.

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“…Then, the wave function and electric field response properties can be obtained through a periodic coupled-perturbed Hartree–Fock (CPHF) or Kohn–Sham (CPKS) approach. Such a CPHF/CPKS treatment has recently been developed , and implemented, , by some of the present authors, in the Crystal program . The recent addition of the DIIS accelerator has further improved the efficiency and stability of the procedure.…”

Section: Methodsmentioning

confidence: 99%

Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods

et al. 2018

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Three alternative strategies for the calculation of the IR intensity of crystalline systems, as determined by Born charges, have been implemented in the Crystal code, using a gaussian type basis set. One uses the Berry Phase (BP) algorithm to compute the dipole moment; another does so, instead, through well localized crystalline orbitals (Wannier Functions, WF); and the third is based on a Coupled Perturbed Hartree-Fock or Kohn-Sham procedure (CP). In WF and BP the derivative of the dipole moment with respect to the atomic coordinates is evaluated numerically, whereas in CP it is analytical. In the three cases very different numerical schemes are utilized, so that the equivalence of the obtained IR intensities is not ensured a priori, but rather is the result of the high numerical accuracy of the many computational steps involved. The main aspects of the three schemes are shortly recalled, and the dependence of the results on the computational parameters (number of k points in reciprocal space, tolerances for the truncation of the Coulomb and exchange series, and so on) is documented.It is shown that in standard computational conditions the three schemes produce IR intensities that differ by less than 1%; this difference can be reduced by an order of magnitude by acting on the parameters that control the accuracy of the calculation.A large unit cell system (80 atoms per cell) is used to document the relative cost of the three schemes. Within the current implementation the BP strategy, despite its semi-numerical nature, is the most efficient choice. That is because it is the oldest implementation, and is based on the simplest of the three algorithms. Thus, parallelism and other schemes for improving efficiency have, so far, been implemented to a lesser degree in the other two cases.

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Response Properties of Periodic Materials Subjected to External Electric and Magnetic Fields

Cited by 4 publications

References 61 publications

Thermoelectric Properties of p-Type Cu₂O, CuO, and NiO from Hybrid Density Functional Theory

Thermoelectric Properties of p-Type Cu₂O, CuO, and NiO from Hybrid Density Functional Theory

Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific Optimizations

Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods

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Response Properties of Periodic Materials Subjected to External Electric and Magnetic Fields

Cited by 4 publications

References 61 publications

Thermoelectric Properties of p-Type Cu2O, CuO, and NiO from Hybrid Density Functional Theory

Thermoelectric Properties of p-Type Cu2O, CuO, and NiO from Hybrid Density Functional Theory

Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific Optimizations

Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods

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Thermoelectric Properties of p-Type Cu₂O, CuO, and NiO from Hybrid Density Functional Theory

Thermoelectric Properties of p-Type Cu₂O, CuO, and NiO from Hybrid Density Functional Theory