Structural, electronic, vibrational, mechanical and thermoelectric properties of 2D and bulk BaX (X=O, S, Se and Te) series under DFT and BTE framework

Structure, stability, electronic and thermoelectric properties of strontium chalcogenides

(2020) Kaptan Rajput et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Hybrid CaS/CaSe bilayer as a wide temperature range thermoelectric material

(2020) Kaptan Rajput et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Large valley degeneracy and high thermoelectric performance in p-type Ba8Cu6Ge40-based clathrates

(2020) H. K. Sato et al.   APPLIED PHYSICS LETTERS

High Porosity in Nanostructured n-Type Bi2Te3 Obtaining Ultralow Lattice Thermal Conductivity

(2019) Yuan Wang et al.   ACS Applied Materials & Interfaces

The Elastic, Electronic and Thermodynamic Properties of a New Cd Based Full Heusler Compounds - A Theoretical Investigation Using DFT Based FP-LMTO Approach

(2019) S. Aouimer et al.   ACTA PHYSICA POLONICA A

Structural, elastic, electronic, magnetic, optical, and thermoelectric properties of the diamond-like quaternary semiconductor CuMn2InSe4

(2019) L. Salik et al.   Journal of Superconductivity and Novel Magnetism

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

Theoretical study of phonon dispersion, elastic, mechanical and thermodynamic properties of barium chalcogenides

(2018) A. A. Musari et al.   INTERNATIONAL JOURNAL OF MODERN PHYSICS B

Electronic and thermoelectric properties of the layered BaFAg Ch ( Ch  = S, Se and Te): First-principles study

(2018) K. Boudiaf et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Modification of band gaps and optoelectronic properties of binary calcium chalcogenides by means of doping of magnesium atom(s) in rock-salt phase- a first principle based theoretical initiative

(2018) Bimal Debnath et al.   JOURNAL OF SOLID STATE CHEMISTRY

Structural, elastic, electronic, optical and thermoelectric properties of the Zintl-phase Ae3AlAs3 (Ae = Sr, Ba)

(2018) A. Benahmed et al.   PHILOSOPHICAL MAGAZINE

Nanostructure design for drastic reduction of thermal conductivity while preserving high electrical conductivity

(2018) Yoshiaki Nakamura   SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS

Electronic, optical, elastic, thermoelectric and thermodynamic properties of the spinel oxides ZnRh2O4 and CdRh2O4

(2018) A. Bouhemadou et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Half-Metallic Ferrimagnetic Characteristics of Co2YZ (Z = P, As, Sb, and Bi) New Full-Heusler Alloys: a DFT Study

(2017) O. Amrich et al.   Journal of Superconductivity and Novel Magnetism

Effects of barium (Ba) doping on structural, electronic and optical properties of binary strontium chalcogenide semiconductor compounds - A theoretical investigation using DFT based FP-LAPW approach

(2017) Rahul Bhattacharjee et al.   MATERIALS CHEMISTRY AND PHYSICS

Visible-Light-Responsive Chalcogenide Photocatalyst Ba2ZnSe3: Crystal and Electronic Structure, Thermal, Optical, and Photocatalytic Activity

(2016) Molin Zhou et al.   INORGANIC CHEMISTRY

Electronic and thermoelectric properties of van der Waals materials with ring-shaped valence bands

(2015) Darshana Wickramaratne et al.   JOURNAL OF APPLIED PHYSICS

Excitonic effects in the optical properties of alkaline earth chalcogenides from first-principles calculations

(2015) Hajar Nejatipour et al.   PHYSICA SCRIPTA

Monolayer II-VI semiconductors: A first-principles prediction

(2015) Hui Zheng et al.   PHYSICAL REVIEW B

Alternating Misfit Layered Transition/Alkaline Earth Metal Chalcogenide Ca3Co4O9 as a New Class of Chalcogenide Materials for Hydrogen Evolution

(2014) Chee Shan Lim et al.   CHEMISTRY OF MATERIALS

First-principles investigation on structural, elastic, electronic and thermodynamic properties of filled skutterudite PrFe4P12compound for thermoelectric applications

(2013) Mohammed Ameri et al.   MOLECULAR SIMULATION

Dopants effect on the band structure of PbTe thermoelectric material

(2012) Y. Takagiwa et al.   APPLIED PHYSICS LETTERS

First order structural phase transition in strontium chalcogenides at high pressure

(2012) A.K. Srivastava et al.   COMPUTATIONAL MATERIALS SCIENCE

Pressure-induced phase transition and elastic properties of barium chalcogenides

(2010) Kuldeep Kholiya et al.   PHASE TRANSITIONS

Elastic properties of hydrogenated graphene

(2010) Emiliano Cadelano et al.   PHYSICAL REVIEW B

PHON: A program to calculate phonons using the small displacement method

(2009) Dario Alfè   COMPUTER PHYSICS COMMUNICATIONS

First principles study of barium chalcogenides

(2008) Gökhan Gökoğlu   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS