Spin-phonon relaxation times in centrosymmetric materials from first principles

Park, Jinsoo; Zhou, Jin-Jian; Bernardi, Marco

doi:10.1103/physrevb.101.045202

Cited by 26 publications

(29 citation statements)

References 59 publications

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“…It can also simulate the ultrafast nonequilibrium electron dynam-ics in the presence of e-ph interactions. The developer branch, which is not publicly available yet, also includes routines for computing spin [8], electron-defect [9,10], and electron-photon interactions [11], as well as advanced methods to compute the ultrafast dynamics of electrons and phonons in the presence of electric and magnetic fields. These additional features will be made available in future releases.…”

Section: Introductionmentioning

confidence: 99%

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Perturbo: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics

Zhou

Park

et al. 2021

Computer Physics Communications

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166

195

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Perturbo is a software package for first-principles calculations of charge transport and ultrafast carrier dynamics in materials. The current version focuses on electron-phonon interactions and can compute phonon-limited transport properties such as the conductivity, carrier mobility and Seebeck coefficient. It can also simulate the ultrafast nonequilibrium electron dynamics in the presence of electron-phonon scattering. Perturbo uses results from density functional theory and density functional perturbation theory calculations as input, and employs Wannier interpolation to reduce the computational cost. It supports norm-conserving and ultrasoft pseudopotentials, spin-orbit coupling, and polar electron-phonon corrections for bulk and 2D materials. Hybrid MPI plus OpenMP parallelization is implemented to enable efficient calculations on large systems (up to at least 50 atoms) using high-performance computing. Taken together, Perturbo provides efficient and broadly applicable ab initio tools to investigate electron-phonon interactions and carrier dynamics quantitatively in metals, semiconductors, insulators, and 2D materials.

show abstract

Section: Introductionmentioning

confidence: 99%

“…An efficient implementation of long-range e-ph interactions is employed for polar bulk and 2D materials. Materials with spin-orbit coupling (SOC) are treated using fully relativistic pseudopotentials [8,13]. Both normconserving and ultrasoft pseudopotentials are supported.…”

Section: Introductionmentioning

confidence: 99%

Perturbo: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics

Zhou

Park

et al. 2021

Computer Physics Communications

Self Cite

166

195

View full text Add to dashboard Cite

show abstract

“…A general first-principles technique to predict spin-phonon relaxation in arbitrary materials is therefore urgently needed. Previous first-principles studies have addressed the EY mechanism in centrosymmetric semiconductors 18,19 and metals 20 . These methods 18,20 rely on defining a pseudospin that allows the use of Fermi's golden rule (FGR) with only spin-flip transitions 13 .…”

mentioning

confidence: 99%

Spin-phonon relaxation from a universal ab initio density-matrix approach

Habib

Kumar

et al. 2020

Nat Commun

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Designing new quantum materials with long-lived electron spin states urgently requires a general theoretical formalism and computational technique to reliably predict intrinsic spin relaxation times. We present a new, accurate and universal first-principles methodology based on Lindbladian dynamics of density matrices to calculate spin-phonon relaxation time of solids with arbitrary spin mixing and crystal symmetry. This method describes contributions of Elliott-Yafet and D'yakonov-Perel' mechanisms to spin relaxation for systems with and without inversion symmetry on an equal footing. We show that intrinsic spin and momentum relaxation times both decrease with increasing temperature; however, for the D'yakonov-Perel' mechanism, spin relaxation time varies inversely with extrinsic scattering time. We predict large anisotropy of spin lifetime in transition metal dichalcogenides. The excellent agreement with experiments for a broad range of materials underscores the predictive capability of our method for properties critical to quantum information science.

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“…The quadrupole interaction affects mainly small-q intravalley processes associated with optical phonons. However, intravalley processes-particularly those associated with acoustic phonons-are dominant only at low temperature, while at higher temperatures intervalley processes mediated by large-q phonons are dominant [38]. As a result, the intravalley optical phonon scattering processes mediated by the quadrupole interaction are active mainly at low temperature and are overall weaker than other scattering contributions in silicon, including acoustic intravalley scattering at low temperature.…”

Section: Quadrupole Contribution To the Mobilitymentioning

confidence: 94%

Long-range quadrupole electron-phonon interaction from first principles

et al. 2020

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Lattice vibrations in materials induce perturbations on the electron dynamics in the form of long-range (dipole and quadrupole) and short-range (octopole and higher) potentials. The dipole Fröhlich term can be included in current first-principles electron-phonon (e-ph) calculations and is present only in polar materials. The quadrupole e-ph interaction is present in both polar and nonpolar materials, but currently it cannot be computed from first principles. Here we show an approach to compute the quadrupole e-ph interaction and include it in ab initio calculations of e-ph matrix elements. The accuracy of the approach is demonstrated by comparing with direct density functional perturbation theory calculations. We apply our method to silicon as a case of a nonpolar semiconductor and tetragonal PbTiO 3 as a case of a polar piezoelectric material. In both materials we find that the quadrupole term strongly impacts the e-ph matrix elements. Analysis of e-ph interactions for different phonon modes reveals that the quadrupole term mainly affects optical modes in silicon and acoustic modes in PbTiO 3 , although the quadrupole term is needed for all modes to achieve quantitative accuracy. The effect of the quadrupole e-ph interaction on electron scattering processes and transport is shown to be important. Our approach enables accurate studies of e-ph interactions in broad classes of nonpolar, polar, and piezoelectric materials.

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Spin-phonon relaxation times in centrosymmetric materials from first principles

Cited by 26 publications

References 59 publications

Perturbo: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics

Perturbo: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics

Spin-phonon relaxation from a universal ab initio density-matrix approach

Long-range quadrupole electron-phonon interaction from first principles

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