How to cite Perturbo?

In publications arising from the use of Perturbo, please cite:

“Perturbo: a software package for ab initio electron-phonon interactions, charge transport and ultrafast dynamics”
Jin-Jian Zhou, Jinsoo Park, I-Te Lu, Ivan Maliyov, Xiao Tong, Marco Bernardi, Comput. Phys. Commun. 264, 107970, (2021).

Papers that used or cited Perturbo

[283] Y. Xia
Machine learning local potentials for accelerated electron-phonon interactions calculations within the projector augmented-wave framework.
Materials Today Physics 68, 102248 (2026).

[282] X. Cai, X. He, H. Yuan, H. Chen
Theoretical insight into thermoelectric response of valleytronic semiconductor 1H-TiNBr monolayer.
Nano Materials Science 8, 1130-1139 (2026).

[281] R.-T. Pang, W. Hu, Y. Liu, J.-J. Zhou
Fractional-Quantum Ferroelectrics: A Route to High-Mobility Ferroelectric Semiconductors.
Nano Letters 26, 12779-12786 (2026).

[280] X. Ding, X. Jin, D. Li, J. Fan, P. Yu, X. Zhou, X. Yang, R. Wang
Unusually high phonon thermal conductivity in the Weyl semimetal TaP: A comparative study with TaAs.
Physical Review B 114, 154306 (2026).

[279] J. Chen, Y. Tu, C. Xia, J. Zhao, H. Chen
Hubbard-U-corrected electron–phonon interactions in strongly correlated materials via the finite-displacement method.
Materials Today Physics 67, 102192 (2026).

[278] S. Mandal, M. Jain, P. Maiti
Ab initio investigation of thermal transport in insulators: Unveiling the roles of phonon renormalization and higher-order anharmonicity.
Computer Physics Communications 326, 110213 (2026).

[277] Y. Lee
Electron transport in amorphous materials: from localization to predictive transport modeling.
Journal of the Korean Physical Society (2026).

[276] J. Tang, H. Bai, J. Zhang, R. Li
Electrons, phonons and their couplings in Mn ₃ GaN/LaAlO ₃ antiperovskite/perovskite superlattice.
Electronic Structure 8, 035002 (2026).

[275] Á. Carrasco Álvarez, M. Giantomassi, J.-M. Lihm, G. Allemand, M. Mignolet, M. Verstraete, S. Poncé
Electron-phonon coupling in magnetic materials using the local spin density approximation.
Physical Review B 114, 074411 (2026).

[274] J. Carrete, P. García-Fernández, M. Grüning, X. He, M. Pionteck, N. Protik, M. Todorović, A. Togo, X. Wang, R. Poloni, M. Pruneda, A. Cammarata
Software interoperability in electronic structure methods for atomistic materials simulations.
Computational Materials Science 273, 114900 (2026).

[273] D. Paul, E. Trukhan, N. Protik
Ab initio study of Coulomb drag driven electron-hole bifluidity in doped graphene.
Physical Review B 114, L051405 (2026).

[272] M. Raya‐Moreno, A. Buccheri, N. Dasch, N. Farahani, I. Gonzalez Oliva, A. Gulans, S. Hong, M. Hossain, H. Kleine, M. Kuban, S. Lubeck, B. Maurer, P. Pavone, F. Peschel, D. Popova‐Gorelova, L. Qiao, E. Richter, S. Rigamonti, R. Pela, M. Schebek, K. Sinha, D. Speckhard, J. Stutz, S. Tillack, D. Tumakov, J. Užulis, M. Voiculescu, C. Vona, M. Yang, C. Draxl
An exciting Approach to Theoretical Spectroscopy.
Advanced Science 13, e76167 (2026).

[271] R. D'Souza, I. Savić
Generalized deformation potential and machine-learning approaches for electron-phonon coupling and thermoelectric transport in semiconductors.
Physical Review B 114, 055301 (2026).

[270] C. Ponseca, F. Al-Dousari, P. Piatkowski, A. Shuaib, K. Zheng
Understanding electron-phonon interaction in solution-processed photovoltaic materials.
Materials Today Chemistry 55, 103749 (2026).

[269] A. Shafique, R. Dong, A. Ray, S. Sanvito, U. Schwingenschlögl
High-throughput screening for efficient two-dimensional thermoelectric materials.
npj 2D Materials and Applications 10, 75 (2026).

[268] R. Zhang, J. Sun
A perspective on advancing electron-phonon coupling calculations with meta-generalized gradient approximations.
APL Computational Physics 2, 020904 (2026).

[267] R. Sen, N. Vast, J. Sjakste
Theoretical description of the energy flow mechanisms in photoexcited semiconductors.
Advances in Ultrafast Condensed Phase Physics V, 21 (2026).

[266] T. Zier, U. Panta, D. Strubbe
Electron thermalization in TDDFT and Ehrenfest molecular dynamics.
Advances in Ultrafast Condensed Phase Physics V, 25 (2026).

[265] S. Peng, D. Pinkston, J. Yao, S. Kliavinek, I. Maliyov, M. Bernardi
Efficient GPU parallelization of electronic transport and nonequilibrium dynamics from electron-phonon interactions in the Perturbo code.
npj Computational Materials 12, 257 (2026).

[264] Z. Xia, M. Reticcioli, Y. Wang, Y. Yang, A. Stroppa, J. He
Weak Polar Optical Phonon Scattering Decouples Electron and Phonon Transport in Layered Thermoelectric Materials.
Journal of the American Chemical Society 148, 21478-21493 (2026).

[263] W. Hu, J. Gong, Y. Qiu, L. Yang, J.-J. Zhou, Y. Yao
Phonons drive the topological phase transition in quasi-one-dimensional ${Bi}_{4} I_{4}$ .
Physical Review B 113, L201111 (2026).

[262] S. Tiwari, B. Cucco, V.-A. Ha, F. Giustino
Meta-optimization of maximally-localized Wannier functions.
npj Computational Materials 12, 233 (2026).

[261] Z. Xie, M.-C. Cheng, C.-K. Tan
High-field electron transport properties of α -Ga2O3.
Applied Physics Letters 128, 172103 (2026).

[260] Z.-Q. Hu, W. Hu, J.-J. Zhou
Temperature Effects on the Electronic Structure of Thermoelectric SnSe from First-Principles.
The Journal of Physical Chemistry C 130, 6674-6681 (2026).

[259] T. van Waas, C. Berthod, J. Berges, N. Marzari, J. Dil, S. Poncé
Extraction of the self energy and Eliashberg function from angle resolved photoemission spectroscopy using the xARPES code.
npj Computational Materials 12, 172 (2026).

[258] T.-H. Liu, X. Qian, S. Yue, M. Li, Z. Liu, B. Song, F. Tian, X. Liu, R. Yang
Higher-order lattice anharmonicity reshaping non-equilibrium carrier dynamics in wide-phonon-gap semiconductors.
National Science Review 13, nwag224 (2026).

[257] Z. Xia, Z. Yang, Y. Yang, K. Ren, J. He
Strong Intra‐ and Interchain Orbital Coupling Leads To Multiband and High Thermoelectric Performance In Na ₂ Au X ( X = P, As, Sb, and Bi).
Small 22, e73376 (2026).

[256] J. Zhou, G. Chen
Material insights on electronic transport of charge and heat from first principles.
Nature Reviews Physics 8, 291-305 (2026).

[255] T.-H. Wang, M. Shafiullah, S.-C. Liou
Intertwined electronic–phononic one-dimensionality as the origin of extraordinary thermoelectric transport in bulk Rb2PtC2.
Applied Physics Reviews 13, 021402 (2026).

[254] Q. Jiang, Z. Chen, Z. Tian, J. Li, X. Shi, H. Kang, Z. Chen, E. Guo, T. Wang
High Thermoelectric Performance in n‐Type CaTiO ₃ Compounds Enabled by Weakened Carrier–Phonon Coupling.
Journal of the American Ceramic Society 109, e70709 (2026).

[253] X. Ma, X. Zhang, X. Zhou, H. Li, C. Shen, C. Xia, J. He, Y. Liu
Strain-tunable carrier transport in highly polar two-dimensional (2D) SnC.
Applied Surface Science 724, 165755 (2026).

[252] T. Kim, Z. Liu, S. Tiwari, E. Margine, F. Giustino
Electron-phonon physics at the exascale: a hybrid MPI-GPU-OpenMP framework for scalable Wannier interpolation.
npj Computational Materials 12, 199 (2026).

[251] F. Dai, Z. Xiong, Y. Liu, F. Cheng, H. Sun, Z. Zheng, J. Zhao, Z. Liang, Z. Kang, Y. Zhang
Confined Hot Carrier Cooling Via Excited‐State Energy Gap Engineering in Graphyne Carbon Allotropes.
ENERGY & ENVIRONMENTAL MATERIALS, e70330 (2026).

[250] D. Desai, L. Tan, J.-J. Zhou, S. Peng, J. Park, M. Bernardi
Magnetotransport in topological materials and nonlinear Hall effect via first-principles electronic interactions and band topology.
Physical Review Materials 10, L031201 (2026).

[249] V. Solet, S. Pandey
Significant first-principles electron-phonon coupling effects in the $LiZnAs$ and $ScAgC$ half-Heusler thermoelectrics.
Physical Review B 113, 115203 (2026).

[248] G. Samolyuk, A. Shyam, M. Yoon
A first principles approach for determining solute effect on electrical resistivity of Aluminum solid solution.
Scripta Materialia 274, 117138 (2026).

[247] H. Garai-Marin, M. Blanco-Rey, I. Gurtubay, J. Lafuente-Bartolome, A. Eiguren
INTW: A versatile modular environment for advanced treatment of electronic structure and electron-phonon related properties.
Computer Physics Communications 320, 109991 (2026).

[246] A. Wang, J. Yin, F. Goudreault, M. Côté, O. Hellman, S. Poncé
Opposite impact of thermal expansion and phonon anharmonicity on the phonon-limited resistivity of elemental metals from first principles.
Physical Review B 113, L060302 (2026).

[245] M. Zacharias, G. Volonakis, L. Pedesseau, C. Katan, F. Giustino, J. Even
Roadmap for electronic structure, anharmonicity, and electron-phonon calculations in locally disordered inorganic and hybrid halide perovskites.
Physical Review B 113, 085118 (2026).

[244] F. Liu, Z. Yang, Y. Luo, S. Guo, C. Zhang, S. Choo, X. Xu, S. Jeong, J. Kumar, X. Wang, A. Mkhoyan, M. Bernardi, B. Jalan
Understanding polaronic transport in complex oxides by combining precise synthesis and first-principles many-body theory.
Reports on Progress in Physics 89, 028003 (2026).

[243] Y.-h. Chan, J. Haber, M. Naik, D. Qiu, F. da Jornada
Exciton-Defect Interaction and Optical Properties from a First-Principles T-Matrix Approach.
Nano Letters 26, 961-966 (2026).

[242] J.-M. Lihm, S. Poncé
Beyond-Quasiparticle Transport with Vertex Correction: Self-Consistent Ladder Formalism for Electron-Phonon Interactions.
Physical Review X 16, 011008 (2026).

[241] J.-C. Chen, A. Wang, C. Chang, J. Dill, H. Xing, E. Kioupakis, F. Giustino
High hole mobility in AlN from negative crystal-field splitting.
Applied Physics Letters 128, 012102 (2026).

[240] S. Lim, Y. Kim, G. Maeng, Y. Lee
Validation of constant mean free path and relaxation time approximations for metal resistivity: explicit treatment of electron–phonon interactions.
Journal of Physics: Condensed Matter 38, 015503 (2025).

[239] W. Xiong, Z. Han, Z. Xia, Z. Yang, J. He
Symmetry-Forbidden p–d Orbital Mixing: A Pathway to High-Power-Factor Thermoelectrics.
Chemistry of Materials 38, 149-160 (2025).

[238] G. Gaddemane, N. Vansteenvort, M. Van De Put, D. Verreck, C. De La Rosa, G. Hellings
Multilayer and Multivalley Electron Transport in 2H-TMDs: WS ₂ as a Case Study.
2025 IEEE 7th International Conference on Emerging Electronics (ICEE), 1-4 (2025).

[237] Y. Wang, Z. Liu
Toward Efficient and Accurate Prediction of Phonon‐Limited Carrier Mobility by First Principles.
Advanced Functional Materials 36, 2423252 (2025).

[236] A. Mukherjee, A. Subedi
Impact of hole-doping on the thermoelectric properties of pyrite FeS $_{2}$ .
Solid State Communications 406, 116194 (2025).

[235] L. Cui, Y. Cheng, Y. Wang, Y. Yang, R. Huang, W. Du, Y. Yuan, H. Chen, Z. Sun, Y. Xie
First- and Second-Order Raman Spectroscopy of Quasi-One-Dimensional ZrS ₃ Single Crystal.
The Journal of Physical Chemistry C 129, 20989-20994 (2025).

[234] X. Jin, Q. Zhang, D. Li, Z. Cheng, J. Wang, X. Lv, X. Zhou, R. Wang, X. Ding, P. Yu, X. Yang
Anharmonicity-driven avoided phonon crossing and anomalous thermal transport in the nodal-line semimetal ZrSiS.
Physical Review B 112, 184311 (2025).

[233] A. Mahajan, P. Robinson, J. Lee, D. Reichman
Structure and dynamics of electron-phonon coupled systems using neural quantum states.
Physical Review B 112, 184310 (2025).

[232] G. Tomitaka, S. Kawano, Y. Okamoto, K. Matsuhira
Optimal Carrier Concentration of Low-Temperature Thermoelectric Material M₄ SiTe ₄ ( M = Ta, Nb) from First-Principles Calculations.
Journal of the Physical Society of Japan 94, 114705 (2025).

[231] K. Le, A. Esquembre-Kučukalić, H.-Y. Chen, I. Maliyov, Y. Luo, J.-J. Zhou, D. Sangalli, A. Molina-Sánchez, M. Bernardi
Magnon-phonon interactions from first principles.
Physical Review B 112, L180403 (2025).

[230] T. Vu, L. Hung, L. Phuong, H. Phuc, C. Nguyen, A. Kartamyshev, N. Hieu
Electron–Phonon Scattering Dominated Intrinsic Mobility in Janus M BNS ₂ ( M = Ti, Zr, Hf) Monolayers.
The Journal of Physical Chemistry C 129, 20003-20014 (2025).

[229] M. Zacharias, J. Even
Local Structural Disorder in Crystalline Materials.
ACS Energy Letters 10, 5635-5643 (2025).

[228] J. Bird, J. Cheng, C.-G. Duan, T. Frederiksen, G. Kahl, G. Pacchioni, J.-G. Park, T. Rahman, S. Schofield, K. Sengupta, X. Xu, J. Zhao, P. Dowben
Future of condensed matter physics for the next 10 years^*.
Journal of Physics: Condensed Matter 37, 421502 (2025).

[227] C.-H. Park
Nonadiabatic phonon self-energy due to electrons with finite linewidths.
Physical Review B 112, 104314 (2025).

[226] Y. Lan, Y. Zhang, H. Zhang, P. Wang, N. Wang, Y. Yan, X. Zha, C. Ding, Y. Li, C. Li, Y. Gu, Q. Chen
Impact of Four-Phonon Scattering on Thermal Transport and Thermoelectric Performance of Penta-XP2 (X = Pd, Pt) Monolayers.
Nanomaterials 15, 1396 (2025).

[225] H. Chen, X. Gao, Z. Fan, X. Gan, Z. Sun, P. Song, C. Wu, D. Hu
Anisotropic Angle Dependence of the Raman Response in a Layered Quasi-One-Dimensional NbS₃ Crystal.
The Journal of Physical Chemistry C 129, 17195-17201 (2025).

[224] Y. Mu, S. Liu, Y. Wang, C. Shu, Y. Han, K. Liu, Z. Song, Y. Wang, X. Yan, Z. Liu, M. Zhao
Mobility Enhancement in Monolayer MoS₂ Transistors on a Polyimide Substrate by Reducing Localized Charge Trap Effect.
ACS Applied Electronic Materials 7, 8571-8582 (2025).

[223] J. Gong, C. Zhang, W. Hu, J.-J. Zhou
Free-carrier screening unlocks high electron mobility in ultrawide bandgap semiconductor CaSnO3.
Applied Physics Letters 127, 092110 (2025).

[222] S. Singh, P. Rout, M. Ghadiyali, U. Schwingenschlögl
V2Se2O and Janus V2SeTeO: Monolayer altermagnets for the thermoelectric recovery of low-temperature waste heat.
Materials Science and Engineering: R: Reports 166, 101017 (2025).

[221] T. Vu, L. Hung, C. Nguyen, N. Hiep, K.-M. Bui, A. Kartamyshev, N. Hieu
Carrier mobility in Janus WBAs X2 (X= S, Se, Te) governed by electron–phonon scattering: A first-principles study.
Applied Physics Letters 127, 081601 (2025).

[220] D. Abramovitch, J. Coulter, S. Beck, A. Millis
Electron-phonon coupling in correlated metals: A dynamical mean-field theory study.
Physical Review B 112, 075113 (2025).

[219] J. Yao, I. Maliyov, D. Gardner, C. Woodward, M. Bernardi
Advancing simulations of coupled electron and phonon nonequilibrium dynamics using adaptive and multirate time integration.
npj Computational Materials 11, 256 (2025).

[218] H. Wei, C. Zhang
First-principles calculation of AlN and GaN with quadrupole corrections.
Computational Materials Science 258, 114076 (2025).

[217] Y. Luo, J. Park, M. Bernardi
First-principles diagrammatic Monte Carlo for electron–phonon interactions and polaron.
Nature Physics 21, 1275-1282 (2025).

[216] N. Vukmirović
Grid-free evaluation of phonon-limited electronic relaxation times and transport properties.
Computer Physics Communications 312, 109583 (2025).

[215] A. Forde, C. MoraPerez, N. Singh, D. Ghosh, A. Neukirch, S. Tretiak
Nonradiative Recombination of Excitons in Periodic Solids: A Case Study of Dion-Jacobson Lead-Halide Perovskite.
The Journal of Physical Chemistry Letters 16, 5929-5937 (2025).

[214] L. Yang, S.-H. Cao, C.-E. Hu, H.-Y. Geng, X.-R. Chen
Ultralow lattice thermal conductivity and thermoelectric properties in anti-MoS2 nanostructured Tl2SSe.
Journal of Applied Physics 137, 215703 (2025).

[213] J. Zhang, J. Gong, H. Chen, L. Peng, H. Shao, Y. Cen, J. Zhuang, H. Zhu, J. Zhou, H. Zhang
Enhanced long-range quadrupole effects in 2D MSi2N4: impacts on electric and thermal transport.
npj Computational Materials 11, 166 (2025).

[212] M. Houtput, L. Ranalli, C. Verdi, S. Klimin, S. Ragni, C. Franchini, J. Tempere
First-principles theory of nonlinear long-range electron-phonon interaction.
Physical Review B 111, 184320 (2025).

[211] X. Ding, X. Jin, D. Li, J. Fan, X. Zhou, X. Lv, X. Yang, Z. Cheng, R. Wang
Concurrent high thermal conductivity and high carrier mobility in tetragonal tantalum nitride.
Applied Physics Reviews 12, 021419 (2025).

[210] Z. Xie, C.-K. Tan, M.-C. Cheng
High-field electron transport properties of β-Ga2O3: An integrated Monte Carlo and first-principles approach.
Applied Physics Letters 126, 212103 (2025).

[209] R. Saraswat, R. Verma, S. Bhattacharya
Strain-induced activation of symmetry-forbidden exciton-phonon couplings for enhanced phonon-assisted photoluminescence in ${MoS}_{2}$ monolayers.
Physical Review B 111, 205131 (2025).

[208] H. Zhang, M. Cheng, X. Jiang, H. Zhang, X. Pi, D. Yang, T. Deng
Neuroevolution potential for thermal transport in silicon carbide.
Journal of Materials Informatics 5 (2025).

[207] S. Poncé, J.-M. Lihm, C.-H. Park
Verification and validation of zero-point electron-phonon renormalization of the bandgap, mass enhancement, and spectral functions.
npj Computational Materials 11, 117 (2025).

[206] V. Mishchanka
First-Principles Modeling of Electron-Phonon Scattering Rates in Hydrogenated Graphene.
Doklady BGUIR 23, 28-34 (2025).

[205] S. Bharadwaj, Z. Jacob
Unraveling Optical Polarization at Deep Microscopic Scales in Crystalline Materials.
ACS Photonics 12, 2944-2954 (2025).

[204] Q. ZHENG, L. ZHANG, W. CHU, J. ZHAO, S. MENG, X. JIANG
Excited-state dynamics in condensed matter.
SCIENTIA SINICA Physica, Mechanica & Astronomica 55, 107001 (2025).

[203] V. Zhukov, E. Chulkov
Electronic band structure, magnetic and thermoelectric properties of sodium and lanthanum cobaltites: ab initio PAW approach.
Philosophical Magazine 105, 1114-1138 (2025).

[202] B. Chang, I. Timrov, J. Park, J.-J. Zhou, N. Marzari, M. Bernardi
First-principles electron-phonon interactions and polarons in the parent cuprate ${La}_{2} {CuO}_{4}$ .
Physical Review Research 7, L012073 (2025).

[201] R. Zhou, H.-P. Liang, H. Shi, Y. Duan
Electron-phonon coupling in half-Heusler compounds: A comparative study of TiCoSb and TiNiSn.
Physical Review B 111, 115201 (2025).

[200] B. Li, H. Cairney, Y. Jin, J. Park, S. Sohoni, L. Lloyd, Y. Liu, J. Jureller, Y. Ryu, S. Chariton, V. Prakapenka, R. Schaller, G. Galli, G. Engel
Connectivity-Dependent Exciton–Phonon Coupling in Cesium Bismuth Halide Quantum Dots.
ACS Nano 19, 10359-10368 (2025).

[199] S. Guha, S. Bhattacharya, S. Mahapatra
Exceptional ballisticity in monolayer BX (X = P, As, Sb) transistors.
Journal of Applied Physics 137, 094302 (2025).

[198] P. Li, L. Gao, L. Tao, J. Pan, F. Lim, Y.-F. Zhang, S. Du
Semiconducting Scandium/Yttrium Chalcohalides: Promising Visible-Light-Driven Photocatalysts for Overall Water Splitting.
ACS Catalysis 15, 4533-4540 (2025).

[197] J. Park, A. Ganose, Y. Xia
Advances in theory and computational methods for next-generation thermoelectric materials.
Applied Physics Reviews 12, 011339 (2025).

[196] S. Taioli, M. Dapor
Advancements in secondary and backscattered electron energy spectra and yields analysis: From theory to applications.
Surface Science Reports 80, 100646 (2025).

[195] S. Liu, H. Xiang, X.-G. Gong, J.-H. Yang
Intrinsic Breakdown Strength: Theoretical Derivation and First-Principles Calculations.
Physical Review Letters 134, 086301 (2025).

[194] Z. Yang, M. Zhang, X. Xu, X. Lan, J. Wang, C. Liu, L. Tan
Extremely low phonon thermal conductivity of CdHgPb originating from quasi-rattling atoms.
Physica Scripta 100, 035963 (2025).

[193] P. Graziosi, R. Della Valle, T. Salzillo, S. D'Agostino, M. Zangari, E. Cané, M. Masino, E. Venuti
Electron-phonon coupling and mobility modeling in organic semiconductors: Method and application to two tetracene polymorphs.
Physical Review Materials 9, 024603 (2025).

[192] J. Sjakste, R. Sen, N. Vast, J. Saint-Martin, M. Ghanem, P. Dollfus, F. Murphy-Armando, J. Kanasaki
Ultrafast dynamics of hot carriers: Theoretical approaches based on real-time propagation of carrier distributions.
The Journal of Chemical Physics 162, 061002 (2025).

[191] R. Duflou, G. Gaddemane, M. Houssa, A. Afzalian
Fully coupled electron-phonon transport in two-dimensional-material-based devices using efficient FFT-based self-energy calculations.
Computer Physics Communications 307, 109430 (2025).

[190] R. Claes, S. Poncé, G.-M. Rignanese, G. Hautier
Phonon-limited electronic transport through first principles.
Nature Reviews Physics 7, 73-90 (2025).

[189] P. Robinson, A. Rettig, H. Dinh, M. Chen, J. Lee
Condensed‐Phase Quantum Chemistry.
WIREs Computational Molecular Science 15, e70005 (2025).

[188] F. Dai, Z. Xiong, Z. Zheng, F. Cheng, Y. Liu, H. Sun, J. Zhao, Z. Kang, Y. Zhang
Prolonged hot carrier cooling induced by intra-band gaps in Dirac graphyne carbon allotropes.
Materials Chemistry Frontiers 9, 2491-2499 (2025).

[187] T. Fan, A. Oganov
Combining machine-learning models with first-principles high-throughput calculations to accelerate the search for promising thermoelectric materials.
Journal of Materials Chemistry C 13, 1439-1448 (2025).

[186] B. Chang, M. Bernardi
Bandlike charge transport and electron–phonon coupling in organic molecular crystals.
Journal of Physics: Condensed Matter 37, 095704 (2024).

[185] A. Marrazzo, S. Beck, E. Margine, N. Marzari, A. Mostofi, J. Qiao, I. Souza, S. Tsirkin, J. Yates, G. Pizzi
Wannier-function software ecosystem for materials simulations.
Reviews of Modern Physics 96, 045008 (2024).

[184] J. Quan, C. Carbogno, M. Scheffler
Carrier mobility of strongly anharmonic materials from first principles.
Physical Review B 110, 235202 (2024).

[183] I.-T. Lu, D. Shin, M. Svendsen, H. Hübener, U. De Giovannini, S. Latini, M. Ruggenthaler, A. Rubio
Cavity-enhanced superconductivity in MgB ₂ from first-principles quantum electrodynamics (QEDFT).
Proceedings of the National Academy of Sciences 121, e2415061121 (2024).

[182] X. Zhang, C. Shao, H. Bao
Cryogenic thermal transport properties from accelerated first-principles calculations: Role of boundary and isotope scattering.
Physical Review B 110, 224301 (2024).

[181] T. Vu, N. Hiep, H. Phuc, B. Hoi, A. Kartamyshev, N. Hieu
Raman response, piezoelectricity, and transport properties of the two-dimensional Janus $HfSi X_{3} H (X = N / P / As)$ semiconductors: A first-principles study.
Physical Review B 110, 235403 (2024).

[180] V. Zhukov, E. Chulkov
Comparative ab initio study of the electronic structure and thermoelectric properties of tin selenide with electron and hole conductivity.
Physica B: Condensed Matter 695, 416529 (2024).

[179] M. Yoon, G. Samolyuk, K. Li, J. Haynes, T. Aytug
First-Principles Calculations of the Electrical Conductivity of Carbon Nanotubes Functionalized with Copper and Nitrogen: Implications for Electronics, Energy Storage, and Nanodevices.
ACS Applied Nano Materials 7, 26777-26784 (2024).

[178] M.-Y. Yu, C.-L. Yang, X. Li, Y. Liu, W. Zhao
Tl₂XY (X, Y = S, Se) monolayers with low lattice thermal conductivity and high thermoelectric performance by full-band approach with four scattering mechanisms.
Journal of Physics D: Applied Physics 58, 045506 (2024).

[177] K. Venkatakrishnan, V. Sharma, S. Sahoo
Computational advances for energy conversion: Unleashing the potential of thermoelectric materials.
Solid State Sciences 157, 107707 (2024).

[176] F. Liu, Z. Yang, D. Abramovitch, S. Guo, K. Mkhoyan, M. Bernardi, B. Jalan
Deep-ultraviolet transparent conducting SrSnO ₃ via heterostructure design.
Science Advances 10, eadq7892 (2024).

[175] D. Abramovitch, J. Mravlje, J.-J. Zhou, A. Georges, M. Bernardi
Respective Roles of Electron-Phonon and Electron-Electron Interactions in the Transport and Quasiparticle Properties of ${SrVO}_{3}$ .
Physical Review Letters 133, 186501 (2024).

[174] Q.-L. Yang, F.-C. Meng, W. Li, Z. Wang, H.-X. Deng, S.-H. Wei, F.-l. Ning, J.-W. Luo
First-principles investigation of microscopic mechanisms underlying hole mobilities in diamond, silicon, and germanium.
Physical Review B 110, 155203 (2024).

[173] M. Haouam, A. Hamidani, N. Rebah, K. Zanat
High Thermoelectric Performance of a Novel Layered Structure CdSbX3 (X = S and Se).
Journal of Electronic Materials 54, 389-402 (2024).

[172] M. Jakhar, P. Chauhan, A. Kumar, R. Pandey
Theoretical advances in predicting the thermoelectric performance of materials.
2D Materials 12, 013001 (2024).

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[1] I.-T. Lu, J. Park, J.-J. Zhou, M. Bernardi
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