Quasiparticle Band Structure and Phonon-Induced Band Gap Renormalization of the Lead-Free Halide Double Perovskite Cs 2 InAgCl 6

Ha, Viet-Anh; Volonakis, George; Lee, Hyungjun; Zacharias, Marios; Giustino, Feliciano

doi:10.1021/acs.jpcc.1c06542

Title: Quasiparticle Band Structure and Phonon-Induced Band Gap Renormalization of the Lead-Free Halide Double Perovskite Cs ₂ InAgCl ₆

Journal Article · Wed Sep 22 00:00:00 EDT 2021 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.1c06542· OSTI ID:1978007

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^[3]; Giustino, Feliciano ^[1]

Oden Institute for Computational Engineering and Sciences, The University of Texas at Austin, 201 E. 24th Street, Austin, Texas 78712, United States; Department of Physics, The University of Texas at Austin, Austin, Texas 78712, United States
Université de Rennes, ENSCR, INSA Rennes, CNRS, ISCR-UMR 6226, F-35000 Rennes, France
Department of Mechanical and Materials Science Engineering, Cyprus University of Technology, P.O. Box 50329, 3603 Limassol, Cyprus

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Research Organization:: Univ. of Texas, Austin, TX (United States); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0020129; AC02-05CH11231

OSTI ID:: 1978007

Journal Information:: Journal of Physical Chemistry. C, Vol. 125, Issue 39; ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (87)

The geometric blueprint of perovskites Filip, Marina R.; Giustino, Feliciano Proceedings of the National Academy of Sciences, Vol. 115, Issue 21 https://doi.org/10.1073/pnas.1719179115	journal	May 2018
Why Are There So Few Perovskite Ferroelectrics? Benedek, Nicole A.; Fennie, Craig J. The Journal of Physical Chemistry C, Vol. 117, Issue 26 https://doi.org/10.1021/jp402046t	journal	May 2013
Photovoltaics with Ferroelectrics: Current Status and Beyond Paillard, Charles; Bai, Xiaofei; Infante, Ingrid C. Advanced Materials, Vol. 28, Issue 26 https://doi.org/10.1002/adma.201505215	journal	May 2016
Charge-ordered ferromagnetic phase in La0.5Ca0.5MnO3 Loudon, James C.; Mathur, Neil D.; Midgley, Paul A. Nature, Vol. 420, Issue 6917 https://doi.org/10.1038/nature01299	journal	December 2002
Composite domain walls in a multiferroic perovskite ferrite Tokunaga, Yusuke; Furukawa, Nobuo; Sakai, Hideaki Nature Materials, Vol. 8, Issue 7 https://doi.org/10.1038/nmat2469	journal	June 2009
Atomically engineered ferroic layers yield a room-temperature magnetoelectric multiferroic Mundy, Julia A.; Brooks, Charles M.; Holtz, Megan E. Nature, Vol. 537, Issue 7621 https://doi.org/10.1038/nature19343	journal	September 2016
Long-Range Balanced Electron- and Hole-Transport Lengths in Organic-Inorganic CH₃NH₃PbI₃ Xing, G.; Mathews, N.; Sun, S. Science, Vol. 342, Issue 6156, p. 344-347 https://doi.org/10.1126/science.1243167	journal	October 2013
Metal‐Halide Perovskite Transistors for Printed Electronics: Challenges and Opportunities Lin, Yen‐Hung; Pattanasattayavong, Pichaya; Anthopoulos, Thomas D. Advanced Materials, Vol. 29, Issue 46 https://doi.org/10.1002/adma.201702838	journal	October 2017
Ruddlesden–Popper‐Phase Hybrid Halide Perovskite/Small‐Molecule Organic Blend Memory Transistors Gedda, Murali; Yengel, Emre; Faber, Hendrik Advanced Materials, Vol. 33, Issue 7 https://doi.org/10.1002/adma.202003137	journal	December 2020
Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites Lee, M. M.; Teuscher, J.; Miyasaka, T. Science, Vol. 338, Issue 6107, p. 643-647 https://doi.org/10.1126/science.1228604	journal	October 2012
Lead Iodide Perovskite Sensitized All-Solid-State Submicron Thin Film Mesoscopic Solar Cell with Efficiency Exceeding 9% Kim, Hui-Seon; Lee, Chang-Ryul; Im, Jeong-Hyeok Scientific Reports, Vol. 2, Issue 1 https://doi.org/10.1038/srep00591	journal	August 2012
The emergence of perovskite solar cells Green, Martin A.; Ho-Baillie, Anita; Snaith, Henry J. Nature Photonics, Vol. 8, Issue 7, p. 506-514 https://doi.org/10.1038/nphoton.2014.134	journal	July 2014
Metal-halide perovskites for photovoltaic and light-emitting devices Stranks, Samuel D.; Snaith, Henry J. Nature Nanotechnology, Vol. 10, Issue 5 https://doi.org/10.1038/nnano.2015.90	journal	May 2015
Perovskite-perovskite tandem photovoltaics with optimized band gaps Eperon, Giles E.; Leijtens, Tomas; Bush, Kevin A. Science, Vol. 354, Issue 6314 https://doi.org/10.1126/science.aaf9717	journal	October 2016
Efficient, stable and scalable perovskite solar cells using poly(3-hexylthiophene) Jung, Eui Hyuk; Jeon, Nam Joong; Park, Eun Young Nature, Vol. 567, Issue 7749 https://doi.org/10.1038/s41586-019-1036-3	journal	March 2019
A Review of Perovskites Solar Cell Stability Wang, Rui; Mujahid, Muhammad; Duan, Yu Advanced Functional Materials, Vol. 29, Issue 47 https://doi.org/10.1002/adfm.201808843	journal	February 2019
Understanding Degradation Mechanisms and Improving Stability of Perovskite Photovoltaics Boyd, Caleb C.; Cheacharoen, Rongrong; Leijtens, Tomas Chemical Reviews, Vol. 119, Issue 5 https://doi.org/10.1021/acs.chemrev.8b00336	journal	November 2018
Toward Lead-Free Perovskite Solar Cells Giustino, Feliciano; Snaith, Henry J. ACS Energy Letters, Vol. 1, Issue 6 https://doi.org/10.1021/acsenergylett.6b00499	journal	November 2016
The Prospect of Lead-Free Perovskite Photovoltaics De Angelis, Filippo ACS Energy Letters, Vol. 6, Issue 4, p. 1586-1587 https://doi.org/10.1021/acsenergylett.1c00636	journal	April 2021
A Bismuth-Halide Double Perovskite with Long Carrier Recombination Lifetime for Photovoltaic Applications Slavney, Adam H.; Hu, Te; Lindenberg, Aaron M. Journal of the American Chemical Society, Vol. 138, Issue 7 https://doi.org/10.1021/jacs.5b13294	journal	February 2016
Cs ₂ AgBiX ₆ (X = Br, Cl): New Visible Light Absorbing, Lead-Free Halide Perovskite Semiconductors McClure, Eric T.; Ball, Molly R.; Windl, Wolfgang Chemistry of Materials, Vol. 28, Issue 5 https://doi.org/10.1021/acs.chemmater.5b04231	journal	February 2016
Lead-Free Halide Double Perovskites via Heterovalent Substitution of Noble Metals Volonakis, George; Filip, Marina R.; Haghighirad, Amir Abbas The Journal of Physical Chemistry Letters, Vol. 7, Issue 7 https://doi.org/10.1021/acs.jpclett.6b00376	journal	March 2016
Cs ₂ InAgCl ₆ : A New Lead-Free Halide Double Perovskite with Direct Band Gap Volonakis, George; Haghighirad, Amir Abbas; Milot, Rebecca L. The Journal of Physical Chemistry Letters, Vol. 8, Issue 4 https://doi.org/10.1021/acs.jpclett.6b02682	journal	January 2017
Oxide Analogs of Halide Perovskites and the New Semiconductor Ba ₂ AgIO ₆ Volonakis, George; Sakai, Nobuya; Snaith, Henry J. The Journal of Physical Chemistry Letters, Vol. 10, Issue 8 https://doi.org/10.1021/acs.jpclett.9b00193	journal	March 2019
Defect-Induced Band-Edge Reconstruction of a Bismuth-Halide Double Perovskite for Visible-Light Absorption Slavney, Adam H.; Leppert, Linn; Bartesaghi, Davide Journal of the American Chemical Society, Vol. 139, Issue 14 https://doi.org/10.1021/jacs.7b01629	journal	March 2017
Small-Band-Gap Halide Double Perovskites Slavney, Adam H.; Leppert, Linn; Saldivar Valdes, Abraham Angewandte Chemie International Edition, Vol. 57, Issue 39 https://doi.org/10.1002/anie.201807421	journal	August 2018
Enhanced visible light absorption for lead-free double perovskite Cs ₂ AgSbBr ₆ Wei, Fengxia; Deng, Zeyu; Sun, Shijing Chemical Communications, Vol. 55, Issue 26 https://doi.org/10.1039/c9cc01134j	journal	January 2019
Cs ₂ AgInCl ₆ Double Perovskite Single Crystals: Parity Forbidden Transitions and Their Application For Sensitive and Fast UV Photodetectors Luo, Jiajun; Li, Shunran; Wu, Haodi ACS Photonics, Vol. 5, Issue 2 https://doi.org/10.1021/acsphotonics.7b00837	journal	November 2017
Highly Efficient and Stable Self-Powered Ultraviolet and Deep-Blue Photodetector Based on Cs ₂ AgBiBr ₆ /SnO ₂ Heterojunction Wu, Cuncun; Du, Bowen; Luo, Wei Advanced Optical Materials, Vol. 6, Issue 22 https://doi.org/10.1002/adom.201800811	journal	September 2018
High-Quality Cs ₂ AgBiBr ₆ Double Perovskite Film for Lead-Free Inverted Planar Heterojunction Solar Cells with 2.2 % Efficiency Gao, Weiyin; Ran, Chenxin; Xi, Jun ChemPhysChem, Vol. 19, Issue 14 https://doi.org/10.1002/cphc.201800346	journal	May 2018
Composition Stoichiometry of Cs ₂ AgBiBr ₆ Films for Highly Efficient Lead-Free Perovskite Solar Cells Igbari, Femi; Wang, Rui; Wang, Zhao-Kui Nano Letters, Vol. 19, Issue 3 https://doi.org/10.1021/acs.nanolett.9b00238	journal	February 2019
Understanding the Performance-Limiting Factors of Cs ₂ AgBiBr ₆ Double-Perovskite Solar Cells Longo, Giulia; Mahesh, Suhas; Buizza, Leonardo R. V. ACS Energy Letters, Vol. 5, Issue 7 https://doi.org/10.1021/acsenergylett.0c01020	journal	June 2020
Recent Advances in Cs ₂ AgBiBr ₆ -Based Halide Double Perovskites as Lead-Free and Inorganic Light Absorbers for Perovskite Solar Cells Yang, Xiaoqing; Wang, Wei; Ran, Ran Energy & Fuels, Vol. 34, Issue 9 https://doi.org/10.1021/acs.energyfuels.0c02236	journal	August 2020
Lead‐Free Double Perovskites for Perovskite Solar Cells Kung, Po-Kai; Li, Ming-Hsien; Lin, Pei-Ying Solar RRL, Vol. 4, Issue 2 https://doi.org/10.1002/solr.201900306	journal	August 2019
Cs2AgBiBr6 single-crystal X-ray detectors with a low detection limit Pan, Weicheng; Wu, Haodi; Luo, Jiajun Nature Photonics, Vol. 11, Issue 11 https://doi.org/10.1038/s41566-017-0012-4	journal	October 2017
Synthesis and Photocatalytic Application of Stable Lead-Free Cs ₂ AgBiBr ₆ Perovskite Nanocrystals Zhou, Lei; Xu, Yang-Fan; Chen, Bai-Xue Small, Vol. 14, Issue 11 https://doi.org/10.1002/smll.201703762	journal	January 2018
Colloidal Synthesis and Charge-Carrier Dynamics of Cs 2 AgSb 1− y Bi y X 6 (X: Br, Cl; 0 ≤ y ≤1) Double Perovskite Nanocrystals Yang, Bin; Hong, Feng; Chen, Junsheng Angewandte Chemie International Edition, Vol. 58, Issue 8 https://doi.org/10.1002/anie.201811610	journal	January 2019
Tuning the Structural and Optoelectronic Properties of Cs ₂ AgBiBr ₆ Double‐Perovskite Single Crystals through Alkali‐Metal Substitution Keshavarz, Masoumeh; Debroye, Elke; Ottesen, Martin Advanced Materials, Vol. 32, Issue 40 https://doi.org/10.1002/adma.202001878	journal	August 2020
The Dawn of Lead-Free Perovskite Solar Cell: Highly Stable Double Perovskite Cs ₂ AgBiBr ₆ Film Wu, Cuncun; Zhang, Qiaohui; Liu, Yang Advanced Science, Vol. 5, Issue 3 https://doi.org/10.1002/advs.201700759	journal	December 2017
Stable, High‐Sensitivity and Fast‐Response Photodetectors Based on Lead‐Free Cs ₂ AgBiBr ₆ Double Perovskite Films Yang, Jie; Bao, Chunxiong; Ning, Weihua Advanced Optical Materials https://doi.org/10.1002/adom.201801732	journal	May 2019
Efficient and stable emission of warm-white light from lead-free halide double perovskites Luo, Jiajun; Wang, Xiaoming; Li, Shunran Nature, Vol. 563, Issue 7732 https://doi.org/10.1038/s41586-018-0691-0	journal	November 2018
Self-Trapped Excitons in All-Inorganic Halide Perovskites: Fundamentals, Status, and Potential Applications Li, Shunran; Luo, Jiajun; Liu, Jing The Journal of Physical Chemistry Letters, Vol. 10, Issue 8 https://doi.org/10.1021/acs.jpclett.8b03604	journal	March 2019
Emissive Bi-Doped Double Perovskite Cs ₂ Ag _{1– x} Na _x InCl ₆ Nanocrystals Locardi, Federico; Sartori, Emanuela; Buha, Joka ACS Energy Letters, Vol. 4, Issue 8 https://doi.org/10.1021/acsenergylett.9b01274	journal	July 2019
Design Optimization of Lead-Free Perovskite Cs ₂ AgInCl ₆ :Bi Nanocrystals with 11.4% Photoluminescence Quantum Yield Liu, Ying; Jing, Yuyu; Zhao, Jing Chemistry of Materials, Vol. 31, Issue 9 https://doi.org/10.1021/acs.chemmater.9b00410	journal	April 2019
Tunable and Stable White Light Emission in Bi ³⁺ -Alloyed Cs ₂ AgInCl ₆ Double Perovskite Nanocrystals Manna, Debjit; Das, Tapan Kumar; Yella, Aswani Chemistry of Materials, Vol. 31, Issue 24 https://doi.org/10.1021/acs.chemmater.9b02973	journal	November 2019
Ultrastable Lead-Free Double Perovskite Warm-White Light-Emitting Devices with a Lifetime above 1000 Hours Li, Sen; Shi, Zhifeng; Zhang, Fei ACS Applied Materials & Interfaces, Vol. 12, Issue 41 https://doi.org/10.1021/acsami.0c14557	journal	September 2020
Crystallographic, Optical, and Electronic Properties of the Cs ₂ AgBi _{1– x} In _x Br ₆ Double Perovskite: Understanding the Fundamental Photovoltaic Efficiency Challenges Schade, Laura; Mahesh, Suhas; Volonakis, George ACS Energy Letters, Vol. 6, Issue 3 https://doi.org/10.1021/acsenergylett.0c02524	journal	February 2021
Temperature Dependence of the Band Gap of Semiconducting Carbon Nanotubes Capaz, Rodrigo B.; Spataru, Catalin D.; Tangney, Paul Physical Review Letters, Vol. 94, Issue 3 https://doi.org/10.1103/PhysRevLett.94.036801	journal	January 2005
Effect of the Quantum Zero-Point Atomic Motion on the Optical and Electronic Properties of Diamond and Trans-Polyacetylene Cannuccia, Elena; Marini, Andrea Physical Review Letters, Vol. 107, Issue 25 https://doi.org/10.1103/physrevlett.107.255501	journal	December 2011
Theoretical approaches to the temperature and zero-point motion effects on the electronic band structure Gonze, X.; Boulanger, P.; Côté, M. Annalen der Physik, Vol. 523, Issue 1-2 https://doi.org/10.1002/andp.201000100	journal	November 2010
Zero point motion effect on the electronic properties of diamond, trans-polyacetylene and polyethylene Cannuccia, E.; Marini, A. The European Physical Journal B, Vol. 85, Issue 9 https://doi.org/10.1140/epjb/e2012-30105-4	journal	September 2012
Verification of first-principles codes: Comparison of total energies, phonon frequencies, electron–phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo Poncé, S.; Antonius, G.; Boulanger, P. Computational Materials Science, Vol. 83 https://doi.org/10.1016/j.commatsci.2013.11.031	journal	February 2014
Electron-electron and electron-phonon correlation effects on the finite-temperature electronic and optical properties of zinc-blende GaN Kawai, Hiroki; Yamashita, Koichi; Cannuccia, Elena Physical Review B, Vol. 89, Issue 8 https://doi.org/10.1103/physrevb.89.085202	journal	February 2014
Many-Body Effects on the Zero-Point Renormalization of the Band Structure Antonius, G.; Poncé, S.; Boulanger, P. Physical Review Letters, Vol. 112, Issue 21 https://doi.org/10.1103/physrevlett.112.215501	journal	May 2014
Comparing electron-phonon coupling strength in diamond, silicon, and silicon carbide: First-principles study Monserrat, Bartomeu; Needs, R. J. Physical Review B, Vol. 89, Issue 21 https://doi.org/10.1103/physrevb.89.214304	journal	June 2014
Vibrational renormalisation of the electronic band gap in hexagonal and cubic ice Engel, Edgar A.; Monserrat, Bartomeu; Needs, Richard J. The Journal of Chemical Physics, Vol. 143, Issue 24 https://doi.org/10.1063/1.4938029	journal	December 2015
Lattice dynamics and electron-phonon coupling calculations using nondiagonal supercells Lloyd-Williams, Jonathan H.; Monserrat, Bartomeu Physical Review B, Vol. 92, Issue 18 https://doi.org/10.1103/physrevb.92.184301	journal	November 2015
Temperature dependence of the electronic structure of semiconductors and insulators Poncé, S.; Gillet, Y.; Laflamme Janssen, J. The Journal of Chemical Physics, Vol. 143, Issue 10 https://doi.org/10.1063/1.4927081	journal	September 2015
Temperature Dependence of the Energy Levels of Methylammonium Lead Iodide Perovskite from First-Principles Saidi, Wissam A.; Poncé, Samuel; Monserrat, Bartomeu The Journal of Physical Chemistry Letters, Vol. 7, Issue 24 https://doi.org/10.1021/acs.jpclett.6b02560	journal	November 2016
Electron–phonon coupling in semiconductors within the GW approximation Karsai, Ferenc; Engel, Manuel; Flage-Larsen, Espen New Journal of Physics, Vol. 20, Issue 12 https://doi.org/10.1088/1367-2630/aaf53f	journal	December 2018
Lattice Dynamics and Electron–Phonon Coupling in Lead-Free Cs ₂ AgIn _{1– x} Bi _x Cl ₆ Double Perovskite Nanocrystals Manna, Debjit; Kangsabanik, Jiban; Das, Tapan Kumar The Journal of Physical Chemistry Letters, Vol. 11, Issue 6 https://doi.org/10.1021/acs.jpclett.0c00206	journal	February 2020
Colloidal Synthesis of Lead-Free Silver–Indium Double-Perovskite Cs ₂ AgInCl ₆ Nanocrystals and Their Doping with Lanthanide Ions Lee, Wonseok; Hong, Seunghwa; Kim, Sungjee The Journal of Physical Chemistry C, Vol. 123, Issue 4 https://doi.org/10.1021/acs.jpcc.8b12146	journal	January 2019
Ag/In lead‐free double perovskites Liu, Fang; Marongiu, Daniela; Pau, Riccardo EcoMat, Vol. 2, Issue 1 https://doi.org/10.1002/eom2.12017	journal	February 2020
The GW method Aryasetiawan, F.; Gunnarsson, O. Reports on Progress in Physics, Vol. 61, Issue 3 https://doi.org/10.1088/0034-4885/61/3/002	journal	March 1998
The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy Golze, Dorothea; Dvorak, Marc; Rinke, Patrick Frontiers in Chemistry, Vol. 7 https://doi.org/10.3389/fchem.2019.00377	journal	July 2019
Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors Rinke, Patrick; Qteish, Abdallah; Neugebauer, Jörg New Journal of Physics, Vol. 7 https://doi.org/10.1088/1367-2630/7/1/126	journal	January 2005
Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy calculations Rinke, Patrick; Qteish, Abdallah; Neugebauer, Jörg physica status solidi (b), Vol. 245, Issue 5 https://doi.org/10.1002/pssb.200743380	journal	May 2008
Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach Blase, X.; Attaccalite, C. Applied Physics Letters, Vol. 99, Issue 17 https://doi.org/10.1063/1.3655352	journal	October 2011
Benchmark of $G W$ methods for azabenzenes Marom, Noa; Caruso, Fabio; Ren, Xinguo Physical Review B, Vol. 86, Issue 24 https://doi.org/10.1103/physrevb.86.245127	journal	December 2012
GW in the Gaussian and Plane Waves Scheme with Application to Linear Acenes Wilhelm, Jan; Del Ben, Mauro; Hutter, Jürg Journal of Chemical Theory and Computation, Vol. 12, Issue 8 https://doi.org/10.1021/acs.jctc.6b00380	journal	July 2016
Origin of Low Carrier Mobilities in Halide Perovskites Poncé, Samuel; Schlipf, Martin; Giustino, Feliciano ACS Energy Letters, Vol. 4, Issue 2 https://doi.org/10.1021/acsenergylett.8b02346	journal	January 2019
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Accurate solid-state band gaps via screened hybrid electronic structure calculations Brothers, Edward N.; Izmaylov, Artur F.; Normand, Jacques O. The Journal of Chemical Physics, Vol. 129, Issue 1 https://doi.org/10.1063/1.2955460	journal	July 2008
Optical Properties of Zn ₂ Mo ₃ O ₈ : Combination of Theoretical and Experimental Study Biswas, Tathagata; Ravindra, Pramod; Athresh, Eashwer The Journal of Physical Chemistry C, Vol. 121, Issue 44 https://doi.org/10.1021/acs.jpcc.7b07473	journal	October 2017
First-principles study of direct and indirect optical absorption in BaSnO ₃ Kang, Youngho; Peelaers, Hartwin; Krishnaswamy, Karthik Applied Physics Letters, Vol. 112, Issue 6 https://doi.org/10.1063/1.5013641	journal	February 2018
Exciton–Phonon Interactions in Monolayer Germanium Selenide from First Principles Huang, Tianlun Allan; Zacharias, Marios; Lewis, D. Kirk The Journal of Physical Chemistry Letters, Vol. 12, Issue 15 https://doi.org/10.1021/acs.jpclett.1c00264	journal	April 2021
Theory of the temperature dependence of electronic band structures Allen, P. B.; Heine, V. Journal of Physics C: Solid State Physics, Vol. 9, Issue 12 https://doi.org/10.1088/0022-3719/9/12/013	journal	June 1976
The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table van Setten, M. J.; Giantomassi, M.; Bousquet, E. Computer Physics Communications, Vol. 226 https://doi.org/10.1016/j.cpc.2018.01.012	journal	May 2018
yambo: An ab initio tool for excited state calculations Marini, Andrea; Hogan, Conor; Grüning, Myrta Computer Physics Communications, Vol. 180, Issue 8 https://doi.org/10.1016/j.cpc.2009.02.003	journal	August 2009
Adaptively Compressed Exchange Operator Lin, Lin Journal of Chemical Theory and Computation, Vol. 12, Issue 5 https://doi.org/10.1021/acs.jctc.6b00092	journal	April 2016
wannier90: A tool for obtaining maximally-localised Wannier functions Mostofi, Arash A.; Yates, Jonathan R.; Lee, Young-Su Computer Physics Communications, Vol. 178, Issue 9 https://doi.org/10.1016/j.cpc.2007.11.016	journal	May 2008
An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions Mostofi, Arash A.; Yates, Jonathan R.; Pizzi, Giovanni Computer Physics Communications, Vol. 185, Issue 8 https://doi.org/10.1016/j.cpc.2014.05.003	journal	August 2014
EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions Poncé, S.; Margine, E. R.; Verdi, C. Computer Physics Communications, Vol. 209 https://doi.org/10.1016/j.cpc.2016.07.028	journal	December 2016
Importance of semicore states in GW calculations for simulating accurately the photoemission spectra of metal phthalocyanine molecules Umari, P.; Fabris, S. The Journal of Chemical Physics, Vol. 136, Issue 17 https://doi.org/10.1063/1.4705360	journal	May 2012
GW Band Structures and Carrier Effective Masses of CH ₃ NH ₃ PbI ₃ and Hypothetical Perovskites of the Type APbI ₃ : A = NH ₄ , PH ₄ , AsH ₄ , and SbH ₄ Filip, Marina R.; Verdi, Carla; Giustino, Feliciano The Journal of Physical Chemistry C, Vol. 119, Issue 45 https://doi.org/10.1021/acs.jpcc.5b07891	journal	October 2015
Phonon-Limited Mobility and Electron–Phonon Coupling in Lead-Free Halide Double Perovskites Leveillee, Joshua; Volonakis, George; Giustino, Feliciano The Journal of Physical Chemistry Letters, Vol. 12, Issue 18 https://doi.org/10.1021/acs.jpclett.1c00841	journal	May 2021
Fröhlich polaron and bipolaron: recent developments Devreese, Jozef T.; Alexandrov, Alexandre S. Reports on Progress in Physics, Vol. 72, Issue 6 https://doi.org/10.1088/0034-4885/72/6/066501	journal	May 2009

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Title: Quasiparticle Band Structure and Phonon-Induced Band Gap Renormalization of the Lead-Free Halide Double Perovskite Cs ₂ InAgCl ₆