Ab initio study of the structural, electronic, optical and elastic properties of promising optoelectronic and thermoelectric compounds MgSc2X4 (X = S; Se)

MgSc2Se4 - a magnesium solid ionic conductor for all-solid-state Mg batteries?

(2019) Li-Ping Wang et al.   ChemSusChem

Structural, elastic, and electronic properties of topological semimetal WC-type MX family by first-principles calculation

(2019) Sami Ullah et al.   Chinese Physics B

Ternary sulfides BaLa2S4 and CaLa2S4 as promising photocatalytic water splitting and thermoelectric materials: First-principles DFT calculations

(2019) M. Batouche et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Novel n-type thermoelectric material of ZnIn2Se4

(2019) Fang Yu et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Effect of DFT methods on electronic structure and K-absorption spectra of InPS4: detailed studies of the optical, thermoelectric and elastic properties

(2019) Tuan V Vu et al.   Materials Research Express

Electronic and optical properties of wide band gap Tl3TaS4: A promising surface acoustic wave material

(2019) Tuan V. Vu et al.   OPTICAL MATERIALS

Active photocatalytic water splitting solar-to-hydrogen energy conversion: Chalcogenide photocatalyst Ba 2 ZnSe 3 under visible irradiation

(2018) A.H. Reshak   APPLIED CATALYSIS B-ENVIRONMENTAL

Opportunities and Challenges in the Development of Cathode Materials for Rechargeable Mg Batteries

(2018) Jan Bitenc et al.   Frontiers in Chemistry

Sb Substitution Effect on Thermoelectric Properties of Mg2Si

(2017) Kulwinder Kaur et al.   JOURNAL OF ELECTRONIC MATERIALS

High magnesium mobility in ternary spinel chalcogenides

(2017) Pieremanuele Canepa et al.   Nature Communications

Lattice Parameters and Stability of the Spinel Compounds in Relation to the Ionic Radii and Electronegativities of Constituting Chemical Elements

(2014) Mikhail G. Brik et al.   INORGANIC CHEMISTRY

Effect of Bi-doping and Mg-excess on the thermoelectric properties of Mg2Si materials

(2014) M. Ioannou et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations

(2014) Lianhua He et al.   PHYSICAL REVIEW B

ElaStic: A tool for calculating second-order elastic constants from first principles

(2013) Rostam Golesorkhtabar et al.   COMPUTER PHYSICS COMMUNICATIONS

Thermoelectric properties and electronic structure of p-type Mg2Si and Mg2Si0.6Ge0.4 compounds doped with Ga

(2011) H. Ihou-Mouko et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

(2009) Fabien Tran et al.   PHYSICAL REVIEW LETTERS