First-principles calculations to investigate structural, electronic and phonon properties of sodium bromide (NaBr) and sodium iodide (NaI) crystals

First-principles predictions of the structural, electronic, optical and elastic properties of the zintl-phases AE3GaAs3 (AE = Sr, Ba)

(2021) A. Khireddine et al.   SOLID STATE SCIENCES

Electronic and thermoelectric properties of the layered Zintl phase CaIn2P2: first-principles calculations

(2020) N. Guechi et al.   PHILOSOPHICAL MAGAZINE

Electronic, optical and thermoelectric investigations of Zintl phase AE 3 AlAs 3 (AE = Sr, Ba): First-principles calculations

(2018) A. Bekhti-Siad et al.   CHINESE JOURNAL OF PHYSICS

Advanced capabilities for materials modelling with Quantum ESPRESSO

(2017) P Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Phase transition of Nowotny–Juza NaZnX (X=P, As and Sb) compounds at high pressure: Theoretical investigation of structural, electronic and vibrational properties

(2014) Z. Charifi et al.   COMPUTATIONAL MATERIALS SCIENCE

Band-gap and phonon distribution in alkali halides

(2014) I. S. Messaoudi et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Slow scintillation time constants in NaI(Tl) for different interacting particles

(2013) C. Cuesta et al.   OPTICAL MATERIALS

Improving the modified Becke-Johnson exchange potential

(2012) David Koller et al.   PHYSICAL REVIEW B

Merits and limits of the modified Becke-Johnson exchange potential

(2011) David Koller et al.   PHYSICAL REVIEW B

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER