Theoretical insight on the electronic band structure, mechanical, vibrational and thermodynamic characteristic of antiperovskites RE3InN (RE=Y and La)

Electronic, optical, and thermoelectric investigations of Zintl phase AAg2Se2 (A=Sr, Ba) compounds: A first-principle approach

(2022) Debidatta Behera et al.   JOURNAL OF SOLID STATE CHEMISTRY

Structural, electronic, elastic, vibrational and thermodynamic properties of antiperovskites Mg3NX (X = Ge, Sn): A DFT study

(2022) Debidatta Behera et al.   PHYSICS LETTERS A

Structural, electronic, optical, and thermoelectric response of zintl phase AAg2S2 (A= Sr/Ba) compounds for renewable energy applications

(2022) Debidatta Behera et al.   PHYSICA B-CONDENSED MATTER

IRelast package

(2018) M. Jamal et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Perovskite materials in energy storage and conversion

(2016) Liang Zhu et al.   Asia-Pacific Journal of Chemical Engineering

Structural, anisotropic elastic and thermal properties of MB (M=Ti, Zr and Hf) monoborides

(2015) Bo Huang et al.   CERAMICS INTERNATIONAL

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

Mn-based antiperovskite functional materials: Review of research

(2013) Peng Tong et al.   Chinese Physics B

Mechanical and thermodynamic properties of Al3Sc and Al3Li precipitates in Al–Li–Sc alloys from first-principles calculations

(2013) Wen-Cheng Hu et al.   PHYSICA B-CONDENSED MATTER

Cauchy pressure and the generalized bonding model for nonmagnetic bcc transition metals

(2012) Mark E. Eberhart et al.   PHYSICAL REVIEW B

Alloying element additions to Ni3Al: Site preferences and effects on elastic properties from first-principles calculations

(2011) Qiong Wu et al.   COMPUTATIONAL MATERIALS SCIENCE

Structural, elastic and electronic properties of new antiperovskite-type superconductor from first-principles

(2009) C.M.I. Okoye   PHYSICA B-CONDENSED MATTER

Stability of the ternary perovskitesSc3EN(E=B,Al,Ga,In)from first principles

(2009) A. S. Mikhaylushkin et al.   PHYSICAL REVIEW B

Ab initio calculations of phonon spectra in ATiO3 perovskite crystals (A = Ca, Sr, Ba, Ra, Cd, Zn, Mg, Ge, Sn, Pb)

(2009) A. I. Lebedev   PHYSICS OF THE SOLID STATE

Structural and thermodynamic properties of antiperovskite SbNMg3

(2008) T. Belaroussi et al.   COMPUTATIONAL MATERIALS SCIENCE