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 10 publications

(4 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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“…0), see Ref. [55] for further details. These calculations were performed on the basis of six random ionic configurations taken from the equilibrated MD configurations which were obtained from DFT-MD calculations performed with VASP [39][40][41][42].…”

Section: Introductionmentioning

confidence: 99%

Dissociating the phononic, magnetic and electronic contributions to thermal conductivity: a computational study in alpha-iron

et al. 2022

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Computational tools to study thermodynamic properties of magnetic materials have, until recently, been limited to phenomenological modeling or to small domain sizes limiting our mechanistic understanding of thermal transport in ferromagnets. Herein, we study the interplay of phonon and magnetic spin contributions to the thermal conductivity in $$\alpha$$ α -iron utilizing non-equilibrium molecular dynamics simulations. It was observed that the magnetic spin contribution to the total thermal conductivity exceeds lattice transport for temperatures up to two-thirds of the Curie temperature after which only strongly coupled magnon-phonon modes become active heat carriers. Characterizations of the phonon and magnon spectra give a detailed insight into the coupling between these heat carriers, and the temperature sensitivity of these coupled systems. Comparisons to both experiments and ab initio data support our inferred electronic thermal conductivity, supporting the coupled molecular dynamics/spin dynamics framework as a viable method to extend the predictive capability for magnetic material properties.

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

Cited by 10 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

Dissociating the phononic, magnetic and electronic contributions to thermal conductivity: a computational study in alpha-iron

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