Anharmonic stabilization and band gap renormalization in the perovskiteCsSnI3

Temperature dependence of the electronic structure of semiconductors and insulators

(2015) S. Poncé et al.   JOURNAL OF CHEMICAL PHYSICS

Strain sensitivity of band gaps of Sn-containing semiconductors

(2015) Hong Li et al.   PHYSICAL REVIEW B

Exploring approximations to theGWself-energy ionic gradients

(2015) C. Faber et al.   PHYSICAL REVIEW B

Phase stability and transformations in the halide perovskiteCsSnI3

(2015) E. Lora da Silva et al.   PHYSICAL REVIEW B

Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure

(2015) G. Antonius et al.   PHYSICAL REVIEW B

Lead-Free Halide Perovskite Solar Cells with High Photocurrents Realized Through Vacancy Modulation

(2014) Mulmudi Hemant Kumar et al.   ADVANCED MATERIALS

Influence of Defects and Synthesis Conditions on the Photovoltaic Performance of Perovskite Semiconductor CsSnI3

(2014) Peng Xu et al.   CHEMISTRY OF MATERIALS

Unified theory of electron–phonon renormalization and phonon-assisted optical absorption

(2014) Christopher E Patrick et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells

(2014) Jarvist M. Frost et al.   NANO LETTERS

Finite-temperature properties of strongly anharmonic and mechanically unstable crystal phases from first principles

(2014) John C. Thomas et al.   PHYSICAL REVIEW B

Lattice dynamics in perovskite halidesCsSnX3withX=I, Br, Cl

(2014) Ling-yi Huang et al.   PHYSICAL REVIEW B

Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: Application to platinum and palladium hydrides

(2014) Ion Errea et al.   PHYSICAL REVIEW B

Many-Body Effects on the Zero-Point Renormalization of the Band Structure

(2014) G. Antonius et al.   PHYSICAL REVIEW LETTERS

Phonon Quasiparticles and Anharmonic Free Energy in Complex Systems

(2014) Dong-Bo Zhang et al.   PHYSICAL REVIEW LETTERS

Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 Perovskites for Solar Cell Applications

(2014) Paolo Umari et al.   Scientific Reports

Semiconducting Tin and Lead Iodide Perovskites with Organic Cations: Phase Transitions, High Mobilities, and Near-Infrared Photoluminescent Properties

(2013) Constantinos C. Stoumpos et al.   INORGANIC CHEMISTRY

First-principles study of structural phase transitions in CsSnI3

(2013) Chonglong Yu et al.   JOURNAL OF APPLIED PHYSICS

Self-consistent phonons revisited. II. A general and efficient method for computing free energies and vibrational spectra of molecules and clusters

(2013) Sandra E. Brown et al.   JOURNAL OF CHEMICAL PHYSICS

Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress

(2013) Bartomeu Monserrat et al.   PHYSICAL REVIEW B

Electronic band structure, phonons, and exciton binding energies of halide perovskites CsSnCl3, CsSnBr3, and CsSnI3

(2013) Ling-yi Huang et al.   PHYSICAL REVIEW B

Quantum nuclear dynamics in the photophysics of diamondoids

(2013) Christopher E. Patrick et al.   Nature Communications

CsSnI3: Semiconductor or Metal? High Electrical Conductivity and Strong Near-Infrared Photoluminescence from a Single Material. High Hole Mobility and Phase-Transitions

(2012) In Chung et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

All-solid-state dye-sensitized solar cells with high efficiency

(2012) In Chung et al.   NATURE

Mixed-space approach for calculation of vibration-induced dipole-dipole interactions

(2012) Yi Wang et al.   PHYSICAL REVIEW B

Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites

(2012) M. M. Lee et al.   SCIENCE

Computational screening of perovskite metal oxides for optimal solar light capture

(2011) Ivano E. Castelli et al.   Energy & Environmental Science

Temperature dependence of the band gap of perovskite semiconductor compound CsSnI3

(2011) Chonglong Yu et al.   JOURNAL OF APPLIED PHYSICS

Photoluminescence study of polycrystalline CsSnI3 thin films: Determination of exciton binding energy

(2011) Zhuo Chen et al.   JOURNAL OF LUMINESCENCE

Lattice dynamics of anharmonic solids from first principles

(2011) O. Hellman et al.   PHYSICAL REVIEW B

Effect of the Quantum Zero-Point Atomic Motion on the Optical and Electronic Properties of Diamond and Trans-Polyacetylene

(2011) Elena Cannuccia et al.   PHYSICAL REVIEW LETTERS

Synthesis and characterization of CsSnI3 thin films

(2010) Kai Shum et al.   APPLIED PHYSICS LETTERS

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

(2010) J Enkovaara et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Kohn-Sham potential with discontinuity for band gap materials

(2010) M. Kuisma et al.   PHYSICAL REVIEW B

Electron-Phonon Renormalization of the Direct Band Gap of Diamond

(2010) Feliciano Giustino et al.   PHYSICAL REVIEW LETTERS

Localized atomic basis set in the projector augmented wave method

(2009) A. H. Larsen et al.   PHYSICAL REVIEW B

Ab initioinvestigation of hybrid organic-inorganic perovskites based on tin halides

(2008) Ivo Borriello et al.   PHYSICAL REVIEW B

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory

(2008) P. Souvatzis et al.   PHYSICAL REVIEW LETTERS