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[HTML][HTML] First-principles calculations to investigate structural, elastic, electronic, thermodynamic, and thermoelectric properties of CaPd3B4O12 (B= Ti, V) perovskites
MHK Rubel, MA Hossain, MK Hossain, KM Hossain… - Results in Physics, 2022 - Elsevier
This study has explored numerous physical properties of CaPd 3 Ti 4 O 12 (CPTO) and
CaPd 3 V 4 O 12 (CPVO) quadruple perovskites employing the density functional theory …
CaPd 3 V 4 O 12 (CPVO) quadruple perovskites employing the density functional theory …
First-principles calculation to investigate structural, electronic, optical, and thermodynamics properties of perovskite KXO3 (KTa and Zn) alloys for photovoltaic and …
S Hussain, JU Rehman - Physica B: Condensed Matter, 2024 - Elsevier
Abstract Compounds KXO 3 (X= Zn and Ta) properties are explored using CASTEP
(Cambridge serial total energy package) software along with Generalized Gradient …
(Cambridge serial total energy package) software along with Generalized Gradient …
Alkaline-Earth Metal Effects on Physical Properties of Ferromagnetic AVO3 (A = Ba, Sr, Ca, and Mg): Density Functional Theory Insights
MM Rahaman, KM Hossain, MHK Rubel… - ACS …, 2022 - ACS Publications
The effects of alkaline-earth metals on electronic, optical, thermodynamic, and physical
properties of ferromagnetic AVO3 (A= Ba, Sr, Ca, and Mg) have been investigated by first …
properties of ferromagnetic AVO3 (A= Ba, Sr, Ca, and Mg) have been investigated by first …
Direct band gap silicon allotropes
Elemental silicon has a large impact on the economy of the modern world and is of
fundamental importance in the technological field, particularly in solar cell industry. The …
fundamental importance in the technological field, particularly in solar cell industry. The …
Electronic structure, optical and thermal response of lead-free RbAuBr3 and RbAuBr4 perovskites for renewable energy applications
The presence of toxic lead in the perovskites is the major hurdle in commercializing these
novel materials-based devices. The first principles calculations have been conducted to …
novel materials-based devices. The first principles calculations have been conducted to …
[HTML][HTML] First-principles calculations to investigate elastic, electronic, optical and thermodynamic properties of Pt3X (X= Ti, Cu)
The several physical features including structural, mechanical, electronic, optical and
thermal properties of Pt 3 Ti and Pt 3 Cu have investigated here hypothetically for the first …
thermal properties of Pt 3 Ti and Pt 3 Cu have investigated here hypothetically for the first …
The structural, elastic, electronic and optical properties of MgCu under pressure: a first-principles study
MA Rahman, MZ Rahaman… - International Journal of …, 2016 - World Scientific
The effect of pressure on the structural, elastic and electronic properties of the intermetallic
compound MgCu with a CsCl-type structure have been investigated using ab initio …
compound MgCu with a CsCl-type structure have been investigated using ab initio …
[HTML][HTML] Mechanical, electronic, optical, and thermodynamic properties of orthorhonmbic LiCuBiO4 crystal: a first–priciples study
MM Rahaman, MHK Rubel, MA Rashid… - Journal of Materials …, 2019 - Elsevier
Density functional theory (DFT) based first-principles calculations using GGA+ U method
have been performed for the first time to investigate elastic, electronic, optical …
have been performed for the first time to investigate elastic, electronic, optical …
The stabilities and electronic structures of single-layer bismuth oxyhalides for photocatalytic water splitting
The stabilities and electronic/band structures of single-layer bismuth oxyhalides have been
investigated by employing first-principles calculations. The results indicate that the single …
investigated by employing first-principles calculations. The results indicate that the single …
Computational modelling and ab initio calculations in MAX phases–I
C Li, Z Wang - Advances in Science and Technology of Mn+ 1AXn …, 2012 - Elsevier
Computer simulation has become a very important tool in the field of scientific research
since it is a bridge between theory and experiment. First principles or ab initio methods are …
since it is a bridge between theory and experiment. First principles or ab initio methods are …