Origin of pseudo gap and thermoelectric signatures of semimetallic Ru2TaGa: Structural stability from phonon dynamics, mechanical, and thermodynamic predictions

Electronic structure, thermomechanical and phonon properties of inverse perovskite oxide (Na 3 OCl): An ab initio study

(2020) Shakeel Ahmad Khandy et al.   INTERNATIONAL JOURNAL OF ENERGY RESEARCH

Thermoelectric properties, phonon, and mechanical stability of new half-metallic quaternary Heusler alloys: FeRhCrZ (Z = Si and Ge)

(2020) Shakeel Ahmad Khandy et al.   JOURNAL OF APPLIED PHYSICS

Robust stability, half-metallic ferrimagnetism and thermoelectric properties of new quaternary Heusler material: A first principles approach

(2020) Shakeel Ahmad Khandy et al.   JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

Strain engineering of electronic structure, phonon, and thermoelectric properties of p-type half-Heusler semiconductor

(2020) Shakeel Ahmad Khandy et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Lattice dynamics, mechanical stability and electronic structure of Fe-based Heusler semiconductors

(2019) Shakeel Ahmad Khandy et al.   Scientific Reports

Novel half-metallic L21 structured full-Heusler compound for promising spintronic applications: A DFT-based computer simulation

(2019) Shakeel Ahmad Khandy et al.   JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

A promising thermoelectric response of HfRhSb half Heusler compound at high temperature: A first principle study

(2018) Kulwinder Kaur et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Predicting the electronic structure, magnetism, and transport properties of new Co-based Heusler alloys

(2018) Shakeel Ahmad Khandy et al.   INTERNATIONAL JOURNAL OF ENERGY RESEARCH

Advanced capabilities for materials modelling with Quantum ESPRESSO

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

Novel p-type thermoelectric materials Cu3MCh4 (M = V, Nb, Ta; Ch = Se, Te): high band-degeneracy

(2017) A. J. Hong et al.   Journal of Materials Chemistry A

Pressure-induced magnetic moment abnormal increase in Mn2FeAl and non-continuing decrease in Fe2MnAl via first principles

(2017) Yang Ze-Jin et al.   Scientific Reports

Observation of unusual topological surface states in half-Heusler compounds LnPtBi (Ln=Lu, Y)

(2016) Z. K. Liu et al.   Nature Communications

Room-temperature tetragonal non-collinear Heusler antiferromagnet Pt2MnGa

(2016) Sanjay Singh et al.   Nature Communications

Full-scale computation for all the thermoelectric property parameters of half-Heusler compounds

(2016) A. J. Hong et al.   Scientific Reports

Electronic and optical properties of BBi and AlBi: Hybrid (YS-PBE0) function

(2015) Battal G. Yalcin et al.   COMPUTATIONAL MATERIALS SCIENCE

Standard enthalpies of formation of selected Ru2YZ Heusler compounds

(2015) Ming Yin et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Low-Dimensional Transport and Large Thermoelectric Power Factors in Bulk Semiconductors by Band Engineering of Highly Directional Electronic States

(2015) Daniel I. Bilc et al.   PHYSICAL REVIEW LETTERS

Charting the complete elastic properties of inorganic crystalline compounds

(2015) Maarten de Jong et al.   Scientific Data

AFLOW: An automatic framework for high-throughput materials discovery

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

Simple rules for the understanding of Heusler compounds

(2011) Tanja Graf et al.   PROGRESS IN SOLID STATE CHEMISTRY

Effects of Ge substitution on the thermoelectric properties and pseudogap characteristics of Fe2VGa

(2008) C S Lue et al.   JOURNAL OF PHYSICS-CONDENSED MATTER