BoltzTraP. A code for calculating band-structure dependent quantities

Georg K. H. Madsen; David J. Singh

doi:10.1016/j.cpc.2006.03.007

paper

BoltzTraP. A code for calculating band-structure dependent quantities

arXiv:cond-mat/0602203 · doi:10.1016/j.cpc.2006.03.007

Abstract

A program for calculating the semi-classic transport coefficients is described. It is based on a smoothed Fourier interpolation of the bands. From this analytical representation we calculate the derivatives necessary for the transport distributions. The method is compared to earlier calculations, which in principle should be exact within Boltzmann theory, and a very convincing agreement is found.

References in corpus (1)

Calculated thermoelectric properties of La-filled skutterudites

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Improving the Optical and Thermoelectric Properties of Cs2InAgCl6 with Substitutional Doping: A DFT Insight
Optimization of criteria for an efficient screening of new thermoelectric compounds: the TiNiSi structure type as a case-study
Hole-doped cobalt-based Heusler phases as prospective high-performance high-temperature thermoelectrics
Enhanced superconductivity in C-S-H compounds at high pressure
Pressure-induced Insulator to Metal Transition of Mixed Valence Compound Ce(O,F)SbS $_{2}$
Shallow impurity band in ZrNiSn
Mn-Intercalated MoSe $_{2}$ under pressure: electronic structure and vibrational characterization of a dilute magnetic semiconductor
Energy-gap driven low-temperature magnetic and transport properties in Cr $_{1/3} M$ S $_{2}$ ( $M$ = Nb or Ta)
Electronic and phonon contributions to the Thermoelectric properties of newly discovered half-Heusler alloys XHfPb (X= Ni, Pd, and Pt)
DFT based study on structural stability and transport properties of Sr3AsN: A potential thermoelectric material
Effect of Bi-substitution on Structural Stability and Improved Thermoelectric Performance of p-type Half-Heusler TaSbRu: A First-principles Study
First-principles study of LaOPbBiS $_{3}$ and its analogous compounds as thermoelectric materials
Strain induced variations in transport and optical properties of SrVO $_{3}$ : a DFT+U study
Optical and Electronic Properties of Doped $p$ -type CuI: Explanation of Transparent Conductivity from First Principles
Band Structure Engineering, Optical, Transport, and Photocatalytic Properties of Pristine and Doped Nb3O7(OH): A Systematic DFT Study
Chern insulating phases and thermoelectric properties of EuO/MgO(001) superlattices
Strong interlayer coupling in two-dimensional PbSe with high thermoelectric performance
Thermoelectric power factor of pure and doped ZnSb via DFT based defect calculations
Body centered phase of Cu at high temperature and pressure
An ab-initio study of topological and transport properties of YAuPb
Electronic transport computation in thermoelectric materials: From ab initio scattering rates to nanostructures
Effect of Electron-Phonon Interaction and Ionized Impurity Scattering on the Room Temperature Thermoelectric Properties of Bulk $M o S e_{2}$
Synthesis of monoclinic IrTe2 under high pressure and its physical properties
An important role of temperature dependent scattering time in understanding the high temperature thermoelectric behavior of strongly correlated system: La $_{0.75}$ Ba $_{0.25}$ CoO $_{3}$
Strong band-filling-dependence of the scattering lifetime in gated MoS2 nanolayers induced by the opening of intervalley scattering channels
Ab-initio semi-classical electronic transport in ZnSe: The role of inelastic scattering mechanisms
Role of electronic correlations in Ga
Exploring the possibility of enhancing the figure-of-merit ( $>$ 2) of Na $_{0.74}$ CoO $_{2}$ : A combined experimental and theoretical study
Ab initio study of mechanical and functional properties of novel CaZnC and CaZnSi half-Heusler materials
Synergistic modulation of band structure and phonon transport for higher thermoelectric performance of WSe2
PINK: physical-informed machine learning for lattice thermal conductivity
LinReTraCe: The Linear Response Transport Centre
Complex structure due to As bonding and interplay with electronic structure in superconducting BaNi2As2
Anomalous dependence of thermoelectric parameters on carrier concentration and electronic structure in Mn-substituted Fe2CrAl Heusler alloy
Hydrostatic pressure control of the spin-orbit proximity effect, spin relaxation, and thermoelectricity in a phosphorene-WSe $_{2}$ heterostructure
Multiband Semimetallic Electronic Structure of Superconducting Ta2PdSe5
Investigation of Hole Dopability in Oxygen $2 p$ -Dominated Bands
Magnetic instabilities in doped Fe $_{2} Y Z$ full-Heusler thermoelectric compounds
Theoretical Study of Thermopower Behavior of LaFeO $_{3}$ Compound in High Temperature Region
Effect of the polar distortion on the thermoelectric properties of GeTe
Anisotropic, multiband, and strong-coupling superconductivity of the Pb0.64Bi0.36 alloy
Investigation and field effect tuning of thermoelectric properties of SnSe2 flakes
Negatively enhanced thermopower near a Van Hove singularity in electron-doped Sr $_{2}$ RuO $_{4}$
Semi-classical electronic transport properties of ternary compound AlGaAs $_{2}$ : Role of different scattering mechanisms
Band gap renormalization, carrier mobility, and transport in Mg $_{2}$ Si and Ca $_{2}$ Si: \textit{Ab initio} scattering and Boltzmann transport equation study
The importance of temperature dependent energy gap in the understanding of high temperature thermoelectric properties
Electronic structure and thermoelectric properties of CoAsSb with post-DFT approaches
Data-driven reconstruction of spectral conductivity and chemical potential from thermoelectric transport data
Highly anisotropic thermoelectric properties of carbon sulfide monolayers
Primitive to conventional geometry projection for efficient phonon transport calculations
Interaction effects in a two-dimensional AlSi $_{6}$ P nanosheet: A first-principles study on the electronic, mechanical, thermal, and optical properties
Ultralow lattice thermal conductivity and high thermoelectric performance near room temperature of Janus monolayer HfSSe
Enhanced thermopower in two-dimensional ruthenium dichalcogenides $R u X_{2}$ (X = S, Se): a first-principles study
Impact of Thermal Effects on the Current-Tunable Electrical Transport in the Ferrimagnetic Semiconductor Mn $_{3}$ Si $_{2}$ Te $_{6}$
LanTraP: A code for calculating thermoelectric transport properties with the Landauer formalism
Computational Study of Halide Perovskite-Derived A $_{2}$ BX $_{6}$ Inorganic Compounds: Chemical Trends in Electronic Structure and Structural Stability
Understanding the Seebeck coefficient of LaNiO3 compound in the temperature range 300-620 K
Investigation of Thermoelectric properties of Magnetic Insulator FeRuTiSi Using First Principle Calculation
Large Rashba parameter for 4d strongly correlated perovskite oxide SrNbO3 ultrathin films
Thermoelectric properties of Half-Metallic FeMnScGa Using First Principle Calculation
Giant electroresistance and tunable magnetoelectricity in a multiferroic junction
Extraordinary thermoelectric performance of ABaX compared to Bi $_{2}$ Te $_{3}$
Carrier filtering effect for enhanced thermopower in a body-centered tetragonal ruthenate
Isolated highly localized bands in $Yb I_{2}$ monolayer caused by $4 f$ orbitals
Density Functional Theory study on the electronic structure and thermoelectric properties of strained Mn4Si7
Feeble Metallicity and Robust Semiconducting Regime in Structurally Sensitive Ba(Pb, Sn)O $_{3}$ Alloys
Effect of multinary substitution on electronic and transport properties of TiCoSb based half-Heusler alloys
Large Seebeck coefficient driven by "pudding mold" flat band in hole-doped CuRhO $_{2}$
Magneto-thermoelectricty of anisotropic two-dimensional materials
Vacancy-induced pseudo-gap formation in antiferromagnetic Cr $_{0.86}$ ZnSb
Carrier scattering considerations and thermoelectric power factors of half-Heuslers
Enhanced thermopower in a magnetic semiconductor EuTe4 with multiple charge-density-wave instabilities/
Enhanced thermoelectric properties of two-dimensional Janus ferromagnetic LaBrI with strain-induced valley degeneracy
Nanograined half-Heusler semiconductors as advanced thermoelectrics: an ab-initio high-throughput statistical study
Ab-initio investigations for Structural, Mechanical, Optoelectronic, and Thermoelectric properties of Ba2SbXO6 (X=Nb, Ta) compounds
Mechanical, optoelectronic and thermoelectric properties of half-Heusler p-type semiconductor BaAgP: A DFT investigation
Properties of bilayer graphene-like Si $_{2}$ C $_{14}$ semiconductor using first-principle calculations
Lorenz Number and Electronic Thermoelectric Figure of Merit: Thermodynamics and Direct DFT Calculations
Activated Layered Magnetism from Bulk TiN
Ultra-low lattice thermal conductivity in Cs2BiAgX6 (X=Cl, Br): Potential thermoelectric materials
Importance of Schottky barriers for wide-bandgap thermoelectric devices
Evidence for energy-dependent scattering dominating thermoelectricity in heavy fermion systems
Elastic, electronic, thermodynamic and transport properties of XOsSi (X=Nb, Ta) superconductors: A first-principles exploration
Ab initio study of the strain dependence of thermopower in electron-doped SrTiO $_{3}$
Semiconducting nonperovskite ferroelectric oxynitride designed ab initio
Thermoelectric performance of Ni-Au metallic alloys determined by resonant scattering
Cobalt Binary Compounds for Advanced Interconnect Materials
Electronic Structure and Thermoelectric Properties of Half-Heusler Alloys NiTZ
NaInX2 (X = S, Se) layered materials for energy harvesting applications: First-principles insights into optoelectronic and thermoelectric properties
Structural transition and possible pressure-induced superconductivity in a suboxide La $_{5}$ Pb $_{3}$ O
Controlled Growth of Bronze Telluride for Scalable Thermoelectric Energy Harvesting
Graphdiyne: a two-dimensional thermoelectric material with high figure of merit
Modulation of Semiconductor Superlattice Thermopower Through Symmetry and Strain
Role of surface states and band modulations in ultrathin ruthenium interconnects
Structural, elastic, optoelectronic and transport properties of Sr3SnO under pressure
Search for Thermoelectrics with High Figure of Merit in half-Heusler compounds with multinary substitution
Superconductivity in the pressure-amorphized topological insulator CrP $_{4}$
Topological and Thermoelectric Properties of Double Antiperovskite Pnictides
Significant first-principles electron-phonon coupling effects in the LiZnAs and ScAgC half-Heusler thermoelectrics
Strain-Induced Half-Metallicity and Giant Wiedemann-Franz Violation in Monolayer NiI $_{2}$
Insight into the Role of Oxygen in Phase-Change Material GeTe
Phonon Coupled Scattering Caused Ultralow Lattice Thermal Conductivity and Its Role in The Remarkable Thermoelectric Performance of Newly Predicted SiS2 and SiSe2 monolayers
Unexpectedly High Cross-plane Thermoelectric Performance in Layered Carbon Nitrides
Strain-controlled thermoelectric properties of phosphorene hetero-bilayers
High-throughput screening of quaternary compounds and new insight for excellent thermoelectric performance
Electronic structure of monolayers of group V atoms: Puckering and spin orbit interaction in nano-slabs
Prototypical many-body signatures in transport properties of semiconductors
Tuning Bandgap and Energy Stability of Organic-Inorganic Halide Perovskites through Surface Engineering
Impressive optoelectronic and thermoelectric properties of two-dimensional XI $_{2}$ (X=Sn, Si): a first principle study
Resistivity of high pressure phosphorus phases
Tetragonal-phase SnOFeSe: A possible parent compound of FeSe-based superconductor
Bismuth and Antimony Based Oxyhalides and Chalcohalides as Potential Optoelectronic Materials
Theoretical Investigation on the Effect of multinary Isoelectronic Substitution on TiCoSb based half-Heusler alloys
Enhanced stability of 2D organic-inorganic halide perovskites by doping and heterostructure engineering
Effect of Orientation of Cation CH3NH3PbI3 on Ambipolarity, Open-Circuit Voltage, and Excitons Lifetime
Discarded gems: Thermoelectric performance of materials with band gap emerging at the hybrid-functional level
Relating electronic structure to thermoelectric device performance
Screening Promising Thermoelectric Materials in Binary Chalcogenides through High-Throughput Computations
First Principle Study of Alkaline Metal Intercalation in Twisted Bilayer Graphene
Optoelectronic and transport properties of Fe2TiGe with the Tran-Blaha modified Becke-Johnson potential
An ab-initio study on physical properties of Pd2+ incorporated double perovskites CaPd3B4O12 (B = Ti, V)
Excellent Thermoelectric and Piezoelectric Properties of Differently Stacked Layers of Two-Dimensional Transition Metal Dinitride HfN2
First principle study of electronic, magnetic and thermoelectric properties of Co $_{2}$ YPb (Y = Tc, Ti, Zr and Hf) full Heusler: Application to embedded automotive systems