Effect of oxygen defects in tuning the half-metallic and optical nature of Sr2CoXO6 (X=Mo & W): A first-principles study

Structural, mechanical, electronic and optical properties of half-metallic XFeSi2O6 (X = Li, Na, K) clinopyroxenes: A first-principles investigation

(2021) Naafis Ahnaf Shahed et al.   Materials Science and Engineering B-Advanced Functional Solid-State Materials

Sr2NiWO6 Double Perovskite Oxide as a Novel Visible-Light-Responsive Water Oxidation Photocatalyst

(2020) Ahmed Mahmoud Idris et al.   ACS Applied Materials & Interfaces

First-principles computation of magnesium doped CaZrO3 perovskite: A study of phase transformation, bandgap engineering and optical response for optoelectronic applications

(2020) I. Zeba et al.   SOLID STATE COMMUNICATIONS

First-principles study on structural, mechanical and optoelectronic properties of lead-free mixed Ge–Sn hybrid organic-inorganic perovskites

(2020) K. Hossain et al.   SOLID STATE COMMUNICATIONS

Optical and Magnetic Properties of Oxygen-Deficient Ba2MMoO6−μ (M=Mn, Fe and μ=0, 0.5, 1.0) in a Monoclinic Phase: A First-Principles Study

(2020) N. A. Shahed et al.   SPIN

Elastic, magnetic, transport and electronic properties of noncentrosymmetric M 2 Mo 3 N ( M  = Fe, Co, Ni, Rh): A first-principles study

(2018) Enamul Haque et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Structural, elastic, electronic, thermodynamic, and optical properties of layered BaPd2As2 pnictide superconductor: A first principles investigation

(2018) F. Parvin et al.   JOURNAL OF ALLOYS AND COMPOUNDS

A-Site Ordered Double Perovskite CaMnTi2O6 as a Multifunctional Piezoelectric and Ferroelectric–Photovoltaic Material

(2017) Gaoyang Gou et al.   INORGANIC CHEMISTRY

New ordered MAX phase Mo2TiAlC2: Elastic and electronic properties from first-principles

(2016) M A Hadi et al.   Chinese Physics B

Electronic, Structural and Magnetic Properties of the Sr 2 CoWO 6 Double Perovskite Using GGA (+ U)

(2016) Tayebehsadat Hashemifar et al.   Journal of Superconductivity and Novel Magnetism

Exploration of new superconductors and functional materials, and fabrication of superconducting tapes and wires of iron pnictides

(2015) Hideo Hosono et al.   SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS

Necessary and sufficient elastic stability conditions in various crystal systems

(2014) Félix Mouhat et al.   PHYSICAL REVIEW B

Beryllium-free Li4Sr(BO3)2 for deep-ultraviolet nonlinear optical applications

(2014) Sangen Zhao et al.   Nature Communications

Modeling hardness of polycrystalline materials and bulk metallic glasses

(2011) Xing-Qiu Chen et al.   INTERMETALLICS

Study of half-metallic behavior in Sr2CoWO6 perovskite by ab initio DFT calculations

(2008) M. Bonilla et al.   JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS