121 results on '"Gonze, X."'
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2. First-Principles Study of Non-Linear Optical Properties of Ferroelectric Oxides
3. First-principles investigation of CZTS Raman spectra
4. O (N) Electronic Structure Methods for the Calculation of the Vibrational Properties of Large Systems
5. Ab Initio Calculation of Phonons, Effective Charges, and Dielectric Tensor in α-Quartz
6. The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
7. Automation methodologies and large-scale validation for GW : Towards high-throughput GW calculations
8. Erratum: “Temperature dependence of the electronic structure of semiconductors and insulators” [J. Chem. Phys. 143, 102813 (2015)]
9. Erratum: Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation [Phys. Rev. B 90 , 214304 (2014)]
10. First-principles investigation of the structural, dynamical, and dielectric properties of kesterite, stannite, and PMCA phases of Cu2ZnSnS4
11. Recent developments in the ABINIT software package
12. Precise effective masses from density functional perturbation theory
13. Atypical Exciton–Phonon Interactions in WS2 and WSe2 Monolayers Revealed by Resonance Raman Spectroscopy
14. Temperature dependence of the electronic structure of semiconductors and insulators
15. Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure
16. Many-body perturbation theory approach to the electron-phonon interaction with density-functional theory as a starting point
17. Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation
18. Computed electronic and optical properties of SnO2 under compressive stress
19. First-principles characterization of the electronic and optical properties of hexagonal LiIO3
20. Many-Body Effects on the Zero-Point Renormalization of the Band Structure
21. Structural, electronic, vibrational, and dielectric properties of LaBGeO5 from first principles
22. 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
23. Casting Light on the Darkening of Colors in Historical Paintings
24. Quasiparticle electronic structure of barium-silicon oxynitrides for white-LED application
25. Band structure tunability in MoS2under interlayer compression: A DFT andGWstudy
26. First-principles and experimental characterization of the electronic and optical properties of CaS and CaO
27. Origin of Magnetism and Quasiparticles Properties in Cr-DopedTiO2
28. Effects of plasmon pole models on the G0W0 electronic structure of various oxides
29. Finite homogeneous electric fields in the projector augmented wave formalism: Applications to linear and nonlinear response
30. Wannier functions approach to van der Waals interactions in ABINIT
31. Implementation of density-functional perturbation theory within ABINIT: Projector augmented-waves and spin-orbit
32. G0W0band gap of ZnO: Effects of plasmon-pole models
33. Density-operator theory of orbital magnetic susceptibility in periodic insulators
34. Theoretical Approach for White-LED Phosphors: from Crystal Structures to Optical Properties
35. Convergence of quasiparticle band structures of Si and Ge nanowires in theGWapproximation and the validity of scissor shifts
36. Theoretical approaches to the temperature and zero‐point motion effects on the electronic band structure
37. Polarization Vortices in Germanium Telluride Nanoplatelets: A Theoretical Study
38. ABINIT: First-principles approach to material and nanosystem properties
39. Demixing processes in AgPd superlattices
40. Electronic properties of zircon and hafnon from many-body perturbation theory
41. Lattice dynamics and specific heat ofα-GeTe: Theoretical and experimental study
42. Lattice properties ofPbX(X=S,Se,Te): Experimental studies andab initiocalculations including spin-orbit effects
43. Dynamical, dielectric, and elastic properties of GeTe investigated with first-principles density functional theory
44. Sharing electronic structure and crystallographic data with ETSF_IO
45. Specification of an extensible and portable file format for electronic structure and crystallographic data
46. Preconditioning of self-consistent-field cycles in density-functional theory: The extrapolar method
47. Band Offsets at theSi/SiO2Interface from Many-Body Perturbation Theory
48. Effect of the Spin-Orbit Interaction on the Thermodynamic Properties of Crystals: Specific Heat of Bismuth
49. Phonon band structure and interatomic force constants for bismuth: Crucial role of spin-orbit interaction
50. First-principles study ofPbSiO3alamosite
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