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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Spin Reorientation in Antiferromagnetic MnPd 5 Se with an Anti-CeCoIn 5 Structure Type

MnPd 5 Se, a derivative of the anti-CeCoIn 5 -type phase, was synthesized from a high-temperature solid-state reaction, structurally determined by X-ray diffraction, and magnetically characterized with a combined magnetic measurement and neutron powder diffraction (NPD). According to the X-ray diffraction results, MnPd 5 Se crystallizes in a layered tetragonal structure with the same space group as CeCoIn 5 , P4/mmm (No. 123). MnPd5Se shows antiferromagnetic ordering around 80 K on the basis of the magnetic property measurements. An A-type antiferromagnetic structure was revealed from the analysis of neutron powder diffraction results at 300, 50, and 6 K. Moreover, a spin orientation rotation was observed as the temperature decreased. Pd L 3 X-ray absorption near edge spectroscopy results for MnPd5Se semiqualitatively correlate with the calculated density of states supporting a nominal 0.2 electron transfer into the Pd d orbital from either Se or Mn in the compound. The discovery of MnPd 5 Se, along with our previously reported MnT 5 Pn (T = Pd or Pt; Pn = P or As), provides a tunable system for studying the magnetic ordering from ferromagnetism to antiferromagnetism with the strong spin–orbit coupling effect.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Designing multicomponent hydrides with potential high T c superconductivity

While hydrogen-rich materials have been demonstrated to exhibit high T c superconductivity at high pressures, there is an ongoing search for ternary, quaternary, and more chemically complex hydrides that achieve such high critical temperatures at much lower pressures. First-principles searches are impeded by the computational complexity of solving the Eliashberg equations for large, complex crystal structures. Here, we adopt a simplified approach using electronic indicators previously established to be correlated with superconductivity in hydrides. This is used to study complex hydride structures, which are predicted to exhibit promisingly high critical temperatures for superconductivity. In particular, we propose three classes of hydrides inspired by the Fm$\overline{3}$ m RH 3 structures that exhibit strong hydrogen network connectivity, as defined through the electron localization function. The first class [RH 11 X 3 Y] is based on a Pm$\overline{3}$m structure showing moderately high T c , where the T c estimate from electronic properties is compared with direct Eliashberg calculations and found to be surprisingly accurate. The second class of structures [(RH 11 ) 2 X 6 YZ] improves on this with promisingly high density of states with dominant hydrogen character at the Fermi energy, typically enhancing T c . The third class [(R 1 H 11 )(R 2 H 11 )X 6 YZ] improves the strong hydrogen network connectivity by introducing anisotropy in the hydrogen network through a specific doping pattern. These design principles and associated model structures provide flexibility to optimize both T c and the structural stability of complex hydrides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Comparing ab initio and quantum-kinetic approaches to electron transport in warm dense matter

Accurate knowledge of the electronic transport properties of warm dense matter is one of the main concerns of research in high-energy-density physics. Three modern approaches with vastly different levels of fidelity are reviewed and compared: the Kubo–Greenwood (KG) approach based on density-functional-theory molecular dynamics simulations (QMD), quantum kinetic theory based on average-atom models, and time-dependent density functional theory. Throughout, emphasis is placed on the connection between static properties of the electrons (e.g., density of states) and transport properties. Overall, it is found that whenever the conduction electrons can be modeled as being nearly free, fair to excellent agreement is found between QMD and kinetic theory approaches. Such a circumstance is required for modeling warm dense matter as a plasma of ions and free electrons, which is assumed in most kinetic theory approaches. The sensitivity of transport properties to the electronic structure is further highlighted by comparing different exchange–correlation approximations in QMD and KG calculations. It is found that the inclusion of exact exchange via thermal hybrid functionals can make a pronounced impact on electrical and thermal conduction in warm dense matter. We also investigate dynamic screening physics via kinetic theory and time-dependent density functional theory calculations of the mean free path of an electron in a hot dense plasma. In sum, we identify three axes along which to make progress in predicting electron transport in warm dense matter.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Quantum chaos on edge

Recently, the physics of many-body quantum chaotic systems close to their ground states has come under intensified scrutiny. Such studies are motivated by the emergence of model systems exhibiting chaotic fluctuations throughout the entire spectrum [the Sachdev-Ye-Kitaev (SYK) model being a renowned representative] as well as by the physics of holographic principles, which likewise unfold close to ground states. Interpreting the edge of the spectrum as a quantum critical point, here we combine a wide range of analytical and numerical methods to the identification and comprehensive description of two different universality classes: the near edge physics of “sparse” and the near edge of “dense” chaotic systems. The distinction lies in the ratio between the number of a system's random parameters and its Hilbert space dimension, which is exponentially small or algebraically small in the sparse and dense case, respectively. Notable representatives of the two classes are generic chaotic many-body models (sparse) and invariant random matrix ensembles or chaotic gravitational systems (dense). While the two families share identical spectral correlations at energy scales comparable to the level spacing, the density of states and its fluctuations near the edge are different. Considering the SYK model as a representative of the sparse class, we apply a combination of field theory and exact diagonalization to a detailed discussion of its edge spectrum. Conversely, Jackiw-Teitelboim gravity is our reference model for the dense class, where an analysis of the gravitational path integral and random matrix theory reveal universal differences to the sparse class, whose implications for the construction of holographic principles we discuss. Published by the American Physical Society 2024

Altland, Alexander (ORCID:0000000229914805)↗
DOE OSTI2023

Thermal Scattering Law Data Development for Paraffin Wax

Paraffin wax is often used as a nuclear moderator to slow down the fast neutrons in experimental critical assemblies [1]. It is a colorless and soft solid material that consists primarily of straight-chain alkanes (n-alkanes), which are hydrocarbons with the general formula CnH2n+2 [2-3]. The length of the hydrocarbon chain ranges from C20 to C30 and higher [2]. It is distinguished by its solid state at room temperature and begins to melt above approximately 310 K [4]. Paraffin wax is a commonly employed substance in the manufacture of shielding. One of its noteworthy characteristics is its ability to effectively absorb the neutrons. Also, it possesses a high macroscopic cross section, which enables it to efficiently moderate neutrons. As a result, paraffin wax is extensively utilized in various applications where moderation and shielding of neutrons are needed. For simulations, it is necessary to evaluate its thermal scattering law (TSL) and cross sections. Computationally, classical molecular dynamics (CMD) simulations provide the capability of simulating atomic details. For example, several unary, binary, and few multi component mixtures have been investigated of the paraffin model by using molecular dynamics simulations [5-12]. An assessment of thermal neutron scattering in a heavy paraffinic oil treated both as a solid and a viscous fluid containing 25% linear branched paraffin (C30H62), 35% one ring cycloalkane (C30H60), 15% two rings cycloalkane (C30H58), and 25% aromatic (C30H60) chains has been studied using CMD simulations for producing TSL data [13]. Nevertheless, there is lack of TSL and cross section data for paraffin wax as most of the reported analyses focus on the unary and binary mixture of n-alkanes, which is not consistent with actual paraffin wax [2]. In this work, we applied the equilibrium CMD simulations technique to explore the structure and dynamical properties of wax, which are fundamental input to calculate the TSL. A paraffin wax system was modeled using the CMD code LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) [14-15] with the semi-empirical COMPASS [16] force field. The density of state (DOS) was calculated from the normalized velocity autocorrelation function (VACF), which is the Fourier transform of the normalized VACF. The DOS was used for the calculation of the TSL and thermal scattering cross sections. The paraffin wax atomic system was constructed by using the MedeA material design platform [17], and was benchmarked using available properties (i.e., density, bond lengths, angles, diffusivity, and viscosity).

Nuclear Criticality Safety Program (NCSP)↗
DOE OSTI2022

Strain-modulated anisotropic electronic structure in superconducting RuO 2 films

The binary ruthenate, RuO 2 , has been the subject of intense interest due to its itinerant antiferromagnetism and strain-induced superconductivity. The strain mechanism and its effect on the microscopic electronic states leading to the normal and superconducting state, however, remain undisclosed. Here, we investigate highly strained epitaxial (110) RuO 2 films using polarization-dependent oxygen K-edge x-ray absorption spectroscopy (XAS). Through the detection of pre-edge peaks arising from O:2p - Ru:4d hybridization, we uncover the effects of epitaxial strain on the orbital/electronic structure near the Fermi level. Our data show robust strain-induced shifts of orbital levels and a reduction of hybridization strength. Furthermore, we reveal a pronounced in-plane anisotropy of the electronic structure along the [110] / [1$\bar{1}$0] directions naturally stemming from the symmetry-breaking epitaxial strain of the substrate. The B 2g symmetry component of the epitaxially enforced strain breaks a sublattice degeneracy, resulting in an increase of the density of states at the Fermi level (E F ), possibly paving the way to superconductivity. Finally, these results underscore the importance of the effective reduction from tetragonal to orthorhombic lattice symmetry in (110) RuO 2 films and its relevance towards the superconducting and magnetic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Spreading resistance effects in tunneling spectroscopy of α–RuCl 3 and Ir 0.5 Ru 0.5 Cl 3

The Mott insulating state is the progenitor of many interesting quantum phases of matter including the famous high-temperature superconductors and quantum spin liquids. A recent candidate for novel spin liquid phenomena is α–RuCl 3 , a layered honeycomb Mott insulator whose electronic structure has been a source of mystery. In particular, scanning tunneling spectroscopy has indicated a Mott gap in α–RuCl 3 that is much lower than the 2-eV value observed in photoemission measurements. Here, we show that the origin of this discrepancy is a spreading resistance artifact associated with tunneling into highly resistive materials by comparing with prior experiments and numerical modeling. Furthermore, a similar phenomenon is also observed in a substitutional alloy, Ir 0.5 Ru 0.5 Cl 3 , that has a higher resistivity than the parent compound. While the tunneling measurements cannot be used to accurately measure the sample density of states for these materials, we can take advantage of the spreading resistance sensitivity to quantify the anisotropic resistivity of these layered materials and connect to previous macroscopic transport observations.

2-dimensional systems↗
DOE OSTI2026

Interaction of Molecular Hydrogen on α-Pu at 300 K: Nucleation of Hydrides and Pu-Catalyzed Carbides

An α-Pu sample was studied in its “as-received” and “sputtered” state by both X-ray photoelectron spectroscopy (XPS) and time-of-flight secondary ion mass spectroscopy (ToF-SIMS). Analysis of the “as-received” surface indicated significant carbon and oxygen, with oxygen signal pertaining to plutonium dioxide (PuO 2 ) and sesquioxide (Pu 2 O 3 ). The “sputtered” clean metal surface was then dosed with hydrogen (H 2 ) gas at 300 K and found to nucleate hydride species (PuH x ). Interestingly, H 2 was observed to be critical for nucleation of carbides (Pu x C y ) by acting as a catalyst for Pu’s reaction with background gases. Because Pu metal has a high affinity for oxygen, reoxidation occurred under UHV, forming Pu x O y and disrupting both PuH x and Pu x C y growth. Observations from the experiments were modeled for the α-Pu(020) surface, illustrating the ability of H 2 to readily dissociate onto sputtered and speciated surfaces at 300 K. The projected density of states from these calculations were compared to experiments, showing good agreement between the Pu 5f, 6d, and 7s states and the H 1s, O 2p, and C 2p valence states. Overall, the above results indicated that the formed hydride layer is unstable at 300 K in UHV conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

High-pressure study of the low- Z rich superconductor Be 22 Re

With T c ~ 9.6K, Be 22 Re exhibits one of the highest critical temperatures among Be-rich compounds.We have carried out a series of high-pressure electrical resistivity measurements on this compound to 30 GPa. The data show that the critical temperature T c is suppressed gradually at a rate of dT c /dP = –0.05K/GPa. Using density functional theory (DFT) calculations of the electronic and phonon density of states (DOS) and the measured critical temperature, we estimate that the rapid increase in lattice stiffening in Be 22 Re overwhelms a moderate increase in the electron-ion interaction with pressure, resulting in the decrease in T c . Furthermore, high-pressure x-ray diffraction measurements show that the ambient pressure crystal structure of Be 22 Re persists to at least 154 GPa.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Predicting mesoscale spectral thermal conductivity using advanced deterministic phonon transport techniques

We present a review, demonstration and simulation of phonon transport for the purposes of predicting materials performance at the mesoscale. We focus primarily on the development and implementation of a unified methodology to enable predictive heat transport. We report on the current state of the art as it pertains to deterministic phonon transport methodologies, discussing various topics concerning phonons. In application, we focus on the Self-Adjoint Angular Flux (SAAF) formulation of the Boltzmann transport equation for phonons, and develop the spatial, angular, and material property discretization required to accurately simulate the predictive physics of heat transport in dielectrics. We discuss thermal interfacial resistance and present our formulation of the diffuse mismatch model for simulating phonon interactions at internal boundaries. We have recently developed a deterministic, spectral phonon transport method for predicting effective thermal conductivity ($\kappa_{\textrm{eff}}$), using Bose-Einstein source terms coupled through an average material temperature. In this method, we introduce a closure term to the phonon transport system which acts as a redistribution function for the total energy of the system, and serves as a guide for the amount of non-equilibrium behavior occurring in the system. This method predicts thermal conductivity and equilibrium temperature distributions in homogeneous and heterogeneous materials using data generated by ab initio density functional theory methods. We employ polarization, density of states and full dispersion spectra to resolve thermal conductivity with numerous angular and spatial discretizations. Our implementation utilizes a Richardson iteration on a modified version of the phonon scattering source. The equations associated with this method are solved via a modification of traditional source iteration. We compare the performance of source iteration applied to an existing uncoupled, traditional SAAF method to our new method and comment on the iterative performance of each. We observe ballistic and diffusive phonon scattering as acoustic thickness of the domain changes, and are able to make comparisons between the accuracy and efficiency of both methods.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A Guideline to Mitigate Interfacial Degradation Processes in Solid‐State Batteries Caused by Cross Diffusion

Abstract Diffusion of transition metals across the cathode–electrolyte interface is identified as a key challenge for the practical realization of solid‐state batteries. This is related to the formation of highly resistive interphases impeding the charge transport across the materials. Herein, the hypothesis that formation of interphases is associated with the incorporation of Co into the Li 7 La 3 Zr 2 O 12 lattice representing the starting point of a cascade of degradation processes is investigated. It is shown that Co incorporates into the garnet structure preferably four‐fold coordinated as Co 2+ or Co 3+ depending on oxygen fugacity. The solubility limit of Co is determined to be around 0.16 per formula unit, whereby concentrations beyond this limit causes a cubic‐to‐tetragonal phase transition. Moreover, the temperature‐dependent Co diffusion coefficient is determined, for example, D 700 °C = 9.46 × 10 −14 cm 2 s −1 and an activation energy E a = 1.65 eV, suggesting that detrimental cross diffusion will take place at any relevant process condition. Additionally, the optimal protective Al 2 O 3 coating thickness for relevant temperatures is studied, which allows to create a process diagram to mitigate any degradation with a minimum compromise on electrochemical performance. This study provides a tool to optimize processing conditions toward developing high energy density solid‐state batteries.

Chemistry↗
DOE OSTI2023

Twists and Puckers: Tuning Crystal Chemistry in the La(Au x Ge 1– x ) 2 Compositional Series

The physical properties of solid-state materials are closely tied to their crystal structure, yet our understanding of how competing structural arrangements energetically compare is limited. In this work, we explore how small differences in composition affect structure in the La(Au x Ge 1-x ) 2 series of compounds, comprising four unique structure types between LaGe 2 and LaAu 2 . This family includes the previously unknown AlB2-type compound with the stoichiometry La(Au 0.375 Ge 0.625 ) 2 , as well as La(Au 0.25 Ge 0.75 ) 2 , an intergrowth of the AlB 2 and ThSi 2 structure types. We then study the chemical forces driving the structure changes, including using phonon band structure calculations and DFT Chemical Pressure to evaluate atomic size effects. These calculations show that the parent AlB 2 structure type is disfavored in Au-rich compounds due to soft atomic motions along the c axis. The instability of AlB 2 -type LaAuGe is confirmed by the presence of imaginary modes in the phonon band structure that correspond to a ‘puckering’ of the hexagonal AlB 2 -type lattice, resulting in the experimentally observed LiGaGe structure type. The impact of size effects is less clear for Au-poor compositions; instead, ‘twisting’ the AlB 2 structure type to form the ThSi 2 type opens a pseudogap at the Fermi level in the electronic density of states. Here, this investigation demonstrates how crystal structure in solid-state materials can be compositionally tuned based on balancing size and electronics when multiple structure types are in close thermodynamic competition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Thermodynamic and Kinetic Roles of H2 in Structure Evolution of Urchin-like Co: A density functional theory study

Small gas molecules working as good capping agents play important roles in controlling the morphologies and surface structures of the metal nanocrystals. In present work, the thermodynamic and kinetic roles of H2 molecule played on the morphology of Co nanocrystal were systematically studied based on density functional theory (DFT). The Gibbs surface free energies (?) of Co(100), Co(110) and Co(111) under different hydrogen surface coverages were investigated by ab initio thermodynamics, based on which i) the phase diagrams of stable H coverage on each plane were obtained; ii) the morphology evolutions of the Co nanocrystals with various surface hydrogen coverages were further predicted by Wulff construction. It was revealed that addition of H2 could change the facet stability generating diverse morphological Co nucleus. The kinetic role of H2 was further explored by DFT during adatom Co surface diffusions under different H coverages (?H), which suggested that except for Co(100) at ?H of 0.56 ML, the surface H would hinder Co surface diffusions. The projected density of state (PDOS) gave a deeper insight that the electronic structures of the Co adatom could be alerted by addition of the surface H, which thereby affected its surface diffusion ability. X. Wang, N. Liu, Q. Zhang, X. Liang, and B. Chen were financially supported by the National Natural Science Foundation of China (No. 21476012, 21571012, and 91534201). D. Mei was supported by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle. Computing time was granted by the facility user proposal grand challenge of computational catalysis of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL). EMSL is a national scientific user facility located at Pacific Northwest National Laboratory (PNNL) and sponsored by DOE’s Office of Biological and Environmental Research.

Nanocrystal Co, Surface free energy, Surface diffu↗
DOE OSTI2024

Silicon x-ray backlighter improvement by targets with spike-like microstructures

In order to accurately probe high energy density matter states, it is vital to create powerful x-ray backlighters. One approach to create such x-ray sources is based on the usage of short-pulse, high-energy lasers, which greatly benefits from an optimization of the laser target coupling. Here, the spectral and temporal x-ray emission profiles of structured silicon targets with micron-sized spikes on the front surface are studied at laser intensities of 10 17 W cm -2 . The laser pulse length is varied between 1 and 20 ps with an energy of up to 1 kJ. The structured targets show an up to 13× enhancement of silicon He α emission compared to flat foils with a well-defined, sharp emission pulse profile. Furthermore, the performance of the microstructured targets is compared to targets with a CH shield as well as foils irradiated with a UV prepulse.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Trimeron-phonon coupling in magnetite

Using density functional theory, we study the lattice dynamical properties of magnetite (Fe 3 O 4 ) in the high-temperature cubic and low-temperature monoclinic phases. The calculated phonon dispersion curves and density of states are compared with the available experimental data obtained by inelastic neutron, inelastic x-ray, and nuclear inelastic scattering. We find a very good agreement between the theoretical and experimental results for the monoclinic Cc structure revealing the strong coupling between the charge-orbital (trimeron) order and specific phonon modes. For the cubic phase, clear discrepancies arise due to fluctuation effects, which are not included in the calculation method. Despite this shortcoming, we argue that the main spectral features can be understood assuming that the strong trimeron-phonon coupling is extended above the Verwey transition, with lattice dynamics influenced by the short-range order instead of the average cubic structure. Our results indicate the validity of trimerons (and trimeron-phonon coupling) to explain the physics of magnetite much beyond their original formulation.

36 MATERIALS SCIENCE↗
DOE OSTI2025

XRISM high-resolution X-ray spectroscopy of Cygnus X-1: Highly ionized iron absorption structures

We present the first high-resolution X-ray spectral analysis of Cygnus X-1 using XRISM. The observation wa3s carried out from 2024 April 7 to 10, covering the orbital phase range 0.65–0.17 during its low/hard state. Taking advantage of the exceptional energy resolution of the Resolve instrument, we examined highly ionized iron absorption lines and characterized the ionization states, column densities, and line-of-sight velocities of the absorbing plasma. Spectral analysis revealed an ionization parameter of $\xi \sim 3$, column densities of a few $\times 10^{21}$ cm$^{-2}$, and a blueshifted velocity of $\sim$100 km s$^{-1}$. The observation was divided into two phases: before and after orbital phase $\phi _{\rm {orb}} = 0.9$, corresponding to non-dipping and dipping intervals. While only weak absorption features were present before $\phi _{\rm {orb}} = 0.9$, strong absorption by He-like and H-like Fe appeared during the dipping phase. We measured equivalent widths of 2.3, 0.4, and 1.2 eV for He-like Fe K$\alpha$ and H-like Ly$\alpha _1$ and Ly$\alpha _2$, respectively—demonstrating the capability of XRISM Resolve to securely detect narrow absorption features of only a few eV. These measurements trace the motion of the absorbing material and offer insight into the kinematics and spatial distribution of the wind in the vicinity of the black hole. These findings enhance our understanding of wind-fed accretion in Cygnus X-1 and highlight the importance of continued high-resolution X-ray observations to further constrain the physical properties of winds and accretion flows in high-mass X-ray binaries.

Astronomy and AstroPhysics↗
DOE OSTI2026

Non-Altermagnetic Origin of Exchange Bias Behaviors in Incoherent RuO 2 /Fe Bilayer Heterostructures

Initially identified as a promising altermagnetic (AM) candidate, rutile RuO 2 has since become embroiled in controversy due to contradictory findings of modeling and measurements of the magnetic properties of bulk crystals and thin films. For example, despite observations of a bulk nonmagnetic state using density functional theory, neutron scattering, and muon spin resonance measurements, patterned RuO 2 Hall bars and film heterostructures display magnetotransport signatures of magnetic ordering. Among the characteristics routinely cited as evidence for AM is the observation of exchange bias (EB) in an intimately contacted Fe-based ferromagnetic (FM) layer, which can arise due to interfacial coupling with a compensated antiferromagnet. Here, within this work, the origins of this EB coupling in Ru-capped RuO 2 /Fe bilayers are investigated using polarized neutron diffraction, polarized neutron reflectometry, cross-sectional transmission electron microscopy, and super conducting quantum interference device measurements. These experiments reveal that the EB behavior is driven by the formation of an iron oxide interlayer containing Fe 3 O 4 that undergoes a magnetic transition and pins interfacial moments within Fe at low temperature. These findings are confirmed by comparable measurements of Ni-based heterostructures, which do not display EB coupling, as well as magnetometry of additional Fe/Ru bilayers that display oxide-driven EB coupling despite the absence of the epitaxial RuO 2 layer. While these results do not directly refute the possibility of AM ordering in RuO 2 thin films, they reveal that EB, and related magnetotransport phenomena, cannot alone be considered evidence of this characteristic in the rutile structure due to interfacial chemical disorder.

RuO2↗
DOE OSTI2022

Effective Mass from Seebeck Coefficient

Abstract Engineering semiconductor devices requires an understanding of the effective mass of electrons and holes. Effective masses have historically been determined in metals at cryogenic temperatures estimated using measurements of the electronic specific heat. Instead, by combining measurements of the Seebeck and Hall effects, a density of states effective mass can be determined in doped semiconductors at room temperature and above. Here, a simple method to calculate the electron effective mass using the Seebeck coefficient and an estimate of the free electron or hole concentration, such as that determined from the Hall effect, is introduced here is the Seebeck effective mass, n H is the charge carrier concentration measured by the Hall effect ( n H = 1/ eR H , R H is Hall resistance) in 10 20 cm −3 , T is the absolute temperature in K, S is the Seebeck coefficient, and k B / e = 86.3 μV K −1 . This estimate of the effective mass can aid the understanding and engineering of the electronic structure as it is largely independent of scattering and the effects of microstructure (grain boundary resistance). It is particularly helpful in characterizing thermoelectric materials.

Snyder, Gerald Jeffrey↗