First-principles study of electronic transport and structural properties of 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Cu</mml:mi><mml:mn>12</mml:mn></mml:msub><mml:msub><mml:mi>Sb</mml:mi><mml:mn>4</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">S</mml:mi><mml:mn>13</mml:mn></mml:msub></mml:mrow></mml:math>
 in its high-temperature phase

Paola, C. Di; Macheda, Francesco; Laricchia, Savio; Weber, Cédric; Bonini, Nicola

doi:10.1103/physrevresearch.2.033055

Cited by 12 publications

(6 citation statements)

References 41 publications

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“…In particular, this means that the high-temperature behavior is well reproduced despite the use of simplified models for the optical phonons scattering from ref . A similar behavior is also witnessed in other transport quantities that are expressed as ratios, as for example the Seebeck coefficient (see, for instance, refs , , and where various approaches are analyzed in different materials).…”

supporting

confidence: 55%

Theory and Computation of Hall Scattering Factor in Graphene

et al. 2020

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The Hall scattering factor, r, is a key quantity for establishing carrier concentration and drift mobility from Hall measurements; in experiments it is usually assumed to be 1. In this paper we use a combination of analytical and ab initio modelling to determine r in graphene. While at high carrier densities r ≈ 1 in a wide temperature range, at low doping the temperature dependence of r is very strong with values as high as 4 below 300 K. These high values are due to the linear bands around the Dirac cone and the carrier scattering rates due to acoustic phonons. At higher temperatures r can instead

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confidence: 55%

Theory and Computation of Hall Scattering Factor in Graphene

et al. 2020

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“…At each temperature, 30-40 FPMD simulation snapshots were selected every 0.2 ps to maintain statistically independent atomic configurations. as averages of selected configurations with a post-processing tool, kg4vasp as implemented in VASP 57 .…”

Section: Calculation Of Electron Mobility (Em)mentioning

confidence: 99%

Superionic iron oxide–hydroxide in Earth’s deep mantle

Hou

Jang

et al. 2021

Nat. Geosci.

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H2O ice becomes a superionic phase under the high pressure and temperature conditions of deep planetary interiors of ice planets such as Neptune and Uranus, which affects interior structures and generates magnetic fields. The solid Earth, however, contains only hydrous minerals with negligible amount of ice. Here we combine high pressure and temperature electrical conductivity experiments, Raman spectroscopy, and first-principles simulations, to investigate the state of hydrogen in the pyrite type FeO2Hx (x ≤ 1) which is a potential H-bearing phase near the coremantle boundary. We find that when the pressure increases beyond 73 GPa at room temperature, symmetric hydroxyl bonds are softened and the H + (or proton) become diffusive within the vicinity of its crystallographic site. Increasing temperature under pressure, the diffusivity of hydrogen is extended beyond individual unit cell to cover the entire solid, and the electrical conductivity soars, indicating a transition to the superionic state which is characterized by freely-moving proton and solid FeO2 lattice. The highly diffusive hydrogen provides fresh transport mechanisms for charge and mass, which dictate the geophysical behaviors of electrical conductivity and magnetism, as well as geochemical processes of redox, hydrogen circulation, and hydrogen isotopic mixing in Earth's deep mantle.Hydrogen plays an important role in the deep interior of the Earth 1,2 , where its mobility and bonding properties are altered dramatically from localized to globally itinerant with increasing depth. At shallower depths, hydrogen bonds with oxygen, the most abundant element in Earth, to form hydroxyls which modulate the electrical 3,4 , thermal 5 , and elastic 6 properties of the host minerals, and dictate redox, melting, and isotope partitioning 7 . Properties of hydroxyl groups have been extensively studied during the past half century as a means to locate deep water reservoirs and to monitor water circulation for a broad range of applications in interpretation of large geophysical and geochemical features in depth [8][9][10] . Hydroxyl starts with an asymmetric configuration O-H⋯O in which the hydrogen atom between

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“…The Hall factor in the SERTA approximation appears to be close to the full aiBTE result, which is expected since it is defined as the ratio of two mobilities (see Eq. ( 9)) 48 .…”

Section: Resultsmentioning

confidence: 99%

Electron–phonon physics from first principles using the EPW code

Lee,

Poncé,

Bushick

et al. 2023

npj Comput Mater

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EPW is an open-source software for ab initio calculations of electron–phonon interactions and related materials properties. The code combines density functional perturbation theory and maximally localized Wannier functions to efficiently compute electron–phonon coupling matrix elements, and to perform predictive calculations of temperature-dependent properties and phonon-assisted quantum processes in bulk solids and low-dimensional materials. Here, we report on significant developments in the code since 2016, namely: a transport module for the calculation of charge carrier mobility under electric and magnetic fields using the Boltzmann transport equation; a superconductivity module for calculations of phonon-mediated superconductors using the anisotropic multi-band Eliashberg theory; an optics module for calculations of phonon-assisted indirect transitions; a module for the calculation of small and large polarons without supercells; and a module for calculating band structure renormalization and temperature-dependent optical spectra using the special displacement method. For each capability, we outline the methodology and implementation and provide example calculations.

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First-principles study of electronic transport and structural properties of Cu12Sb4S13 in its high-temperature phase

Cited by 12 publications

References 41 publications

Theory and Computation of Hall Scattering Factor in Graphene

Theory and Computation of Hall Scattering Factor in Graphene

Superionic iron oxide–hydroxide in Earth’s deep mantle

Electron–phonon physics from first principles using the EPW code

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