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Research paper thumbnail of Insight into the exemplary structural, elastic, electronic and optical nature of GaBeCl3 and InBeCl3: a DFT study

RSC Advances, 2022

In the scheme of density functional theory (DFT), Structural, elastic, electronic, and optical pr... more In the scheme of density functional theory (DFT), Structural, elastic, electronic, and optical properties calculations of GaBeCl3 and InBeCl3 are carried out using Tran–Blaha modified Becke–Johnson exchange potential approximation (TB-mBJ) installed in Wein2k software.

Research paper thumbnail of FIRST PRINCIPLE STUDY OF THE STRUCTURAL, ELECTRONIC, AND MECHANICAL PROPERTIES OF CUBIC FLUOROPEROVSKITES: (ZnXF3, X = Y, Bi)

In the scheme of density functional theory (DFT) and by means of the fullpotential linearized aug... more In the scheme of density functional theory (DFT) and by means of the fullpotential linearized augmented plane wave process within the generalized gradient approximation, the structural, electronic and elastic properties of ZnXF3 (X = Y, Bi) were investigated for the first time. The structural parameters for each compound were observed to be consistent to those reported in the literature. It is observed that both of the compounds had a narrow band gap and that one of the compounds (ZnBiF3) had a direct band gap of 0.5 eV from (M-M), while the other one (ZnYF3) had an indirect band gap from (M-X) of 1.95 eV. The total electronic properties of ZnXF3 (X = Y, Bi) were mainly controlled by the Zn atom, while in the partial electronic properties and the density of states the major contribution came from the Zn-d state and a minor contribution came from the F-p state. For the elastic properties, calculations were made of the elastic constants, the shear modulus, the anisotropy factor, Young...

Research paper thumbnail of 657-667 sfs Epub087 Rahman Fluoroperovskites June 30 1716.fm

In the scheme of density functional theory (DFT) and by means of the fullpotential linearized aug... more In the scheme of density functional theory (DFT) and by means of the fullpotential linearized augmented plane wave process within the generalized gradient approximation, the structural, electronic and elastic properties of ZnXF3 (X = Y, Bi) were investigated for the first time. The structural parameters for each compound were observed to be consistent to those reported in the literature. It is observed that both of the compounds had a narrow band gap and that one of the compounds (ZnBiF3) had a direct band gap of 0.5 eV from (M-M), while the other one (ZnYF3) had an indirect band gap from (M-X) of 1.95 eV. The total electronic properties of ZnXF3 (X = Y, Bi) were mainly controlled by the Zn atom, while in the partial electronic properties and the density of states the major contribution came from the Zn-d state and a minor contribution came from the F-p state. For the elastic properties, calculations were made of the elastic constants, the shear modulus, the anisotropy factor, Young...

Research paper thumbnail of THEORETICAL INVESTIGATION OF THE STRUCTURAL, ELECTRONIC, AND MECHANICAL PROPERTIES OF THE MAGNESIUM-BASED FLUOROPEROVSKITE COMPOUNDS XMgF3 (X= Ga, Al, In)

Ab initio investigations of the Mg-based fluoroperovskite XMgF3 (X = Ga, Al and In) compounds wer... more Ab initio investigations of the Mg-based fluoroperovskite XMgF3 (X = Ga, Al and In) compounds were calculated by using the full-potential linearized augmented plane wave method. The various physical properties were computed using the WIEN2k code. The structural parameters of these compounds agreed with previous predictions within acceptable limits.This study revealed that GaMgF3 and InMgF3 compounds were anisotropic, ductile, and mechanically stable, while GaMgF3 was found to be more rigid and less compressible than InMgF3. Furthermore, it was shown that the third compound investigated, AlMgF3, was mechanically unstable. The electronic band structure of AlMgF3 and InMgF3 was of a semiconductor with an indirect (M – X) band gap with an energy of 2.49 eV and 2.98 eV, respectively, while GaMgF3 was found to be an insulator with a direct (X–X) band gap with and energy of 3.86 eV. We found that the bonding force between the atoms was mostly ionic with just a little covalent nature. The u...

Research paper thumbnail of Ab initio investigation of structural, electronic, magnetic, elastic, and optical properties of Cs-based chloro-perovskites CsXCl3 (X = Be and Rh)

AIP Advances

Chloro-perovskites having attractive properties, especially lead-containing chloro-perovskites, h... more Chloro-perovskites having attractive properties, especially lead-containing chloro-perovskites, have potential application in the electrical and electronic industry. However, the toxic nature of lead puts a constraint on its practical applications. In the present study, lead is replaced by Rh and Be in Cs-based chloro-perovskites. The mechanical, optical, electronic, structural, and magnetic properties of the compounds CsRhCl 3 and CsBeCl 3 are studied by using the full-potential linearized augmented plane wave method. The band structure study indicates that CsRhCl 3 is half-metallic while CsBeCl 3 has a semiconducting nature with an indirect bandgap of 2.27 eV. The elastic constant calculated through the IRelast package verified the ionic nature and highly anisotropic and ductile behavior of both compounds. The determined magnetic moment values show the paramagnetic nature of both materials. The investigated optical properties clarify the transmitting nature in the energy range of 0-14.5 eV and the reflecting nature in the range of 14.5-25.5 eV. The compounds are optical conductors in the ultraviolet region.

Research paper thumbnail of Insight into the physical properties of the inter-metallic titanium-based binary compounds

The European Physical Journal Plus

Research paper thumbnail of Ab initio investigation of the physical properties of Tl based chloroperovskites TlXCl3 (X = Ca and Cd)

AIP Advances

Intergranular interaction in nanocrystalline Ce-Fe-B melt-spinning ribbons via first-order revers... more Intergranular interaction in nanocrystalline Ce-Fe-B melt-spinning ribbons via first-order reversal curve analysis AIP Advances 11, 015209 (2021);

Research paper thumbnail of First principle study of structural, electronic, optical and mechanical properties of cubic fluoro-perovskites: (CdXF3, X = Y, Bi)

The European Physical Journal Plus

Research paper thumbnail of Oxygen vacancies induced variations in structural, optical and dielectric properties of SnO2/graphite nanocomposite

Journal of Materials Science: Materials in Electronics

Oxygen vacancies (O.Vs) play vital role in tailoring structural, optical and dielectric propertie... more Oxygen vacancies (O.Vs) play vital role in tailoring structural, optical and dielectric properties of nanostructures. Here we prepared SnO 2 /graphite (SG) nanocomposite by growing SnO 2 nanoparticles on graphite sheets via hydrothermal method. Enhanced dielectric behavior due to increase in the oxygen vacancies (O.Vs) has been observed in SnO 2 /graphite (SG) nanocomposite synthesized. To reveal the underlying origin here, we investigated the structural, morphological, optical, electrochemical and dielectric properties. The growth of SnO 2 NPs on graphite sheets resulted in small-sized NPs (Average size 10.89 ± 0.24 nm) inducing stresses in the structure causing large defect density (O.Vs). The formation of SG nanocomposite has been validated via SEM, TEM, EDX and FTIR. EDX, XPS and Photoluminescence (PL) spectra of SG nanocomposite manifest the presence of large oxygen vacancies (O.Vs). It is revealed that the bandgap of the host material SnO 2 (from ultra violet to the visible window) can be engineered by controlling the assimilation of SnO 2 NPs on GNs. SG nanocomposite exhibits reversible redox process with high anodic and cathodic currents, low internal (0.47 X) and charge transfer (4.08 X) resistances, correspondingly, low voltage drop (IR) 0.56 V and high capacitance 54.8 F/g. Variations in dielectric constant (e), dielectric loss (e 00) and conductivity (r ac) are attributed to the increased concentration of O.Vs and introduction of conductive carbon (graphite). The variations in dielectric properties are attributable to Maxewell-Wagner interfacial polarization and hopping process.

Research paper thumbnail of First Principle Study of Structural, Electronic, Elastic, and Magnetic Properties of Half-Heusler Compounds ScTiX (X = Si, Ge, Pb, In, Sb, and Tl)

Journal of Superconductivity and Novel Magnetism

Research paper thumbnail of Insight into the exemplary structural, elastic, electronic and optical nature of GaBeCl3 and InBeCl3: a DFT study

RSC Advances, 2022

In the scheme of density functional theory (DFT), Structural, elastic, electronic, and optical pr... more In the scheme of density functional theory (DFT), Structural, elastic, electronic, and optical properties calculations of GaBeCl3 and InBeCl3 are carried out using Tran–Blaha modified Becke–Johnson exchange potential approximation (TB-mBJ) installed in Wein2k software.

Research paper thumbnail of FIRST PRINCIPLE STUDY OF THE STRUCTURAL, ELECTRONIC, AND MECHANICAL PROPERTIES OF CUBIC FLUOROPEROVSKITES: (ZnXF3, X = Y, Bi)

In the scheme of density functional theory (DFT) and by means of the fullpotential linearized aug... more In the scheme of density functional theory (DFT) and by means of the fullpotential linearized augmented plane wave process within the generalized gradient approximation, the structural, electronic and elastic properties of ZnXF3 (X = Y, Bi) were investigated for the first time. The structural parameters for each compound were observed to be consistent to those reported in the literature. It is observed that both of the compounds had a narrow band gap and that one of the compounds (ZnBiF3) had a direct band gap of 0.5 eV from (M-M), while the other one (ZnYF3) had an indirect band gap from (M-X) of 1.95 eV. The total electronic properties of ZnXF3 (X = Y, Bi) were mainly controlled by the Zn atom, while in the partial electronic properties and the density of states the major contribution came from the Zn-d state and a minor contribution came from the F-p state. For the elastic properties, calculations were made of the elastic constants, the shear modulus, the anisotropy factor, Young...

Research paper thumbnail of 657-667 sfs Epub087 Rahman Fluoroperovskites June 30 1716.fm

In the scheme of density functional theory (DFT) and by means of the fullpotential linearized aug... more In the scheme of density functional theory (DFT) and by means of the fullpotential linearized augmented plane wave process within the generalized gradient approximation, the structural, electronic and elastic properties of ZnXF3 (X = Y, Bi) were investigated for the first time. The structural parameters for each compound were observed to be consistent to those reported in the literature. It is observed that both of the compounds had a narrow band gap and that one of the compounds (ZnBiF3) had a direct band gap of 0.5 eV from (M-M), while the other one (ZnYF3) had an indirect band gap from (M-X) of 1.95 eV. The total electronic properties of ZnXF3 (X = Y, Bi) were mainly controlled by the Zn atom, while in the partial electronic properties and the density of states the major contribution came from the Zn-d state and a minor contribution came from the F-p state. For the elastic properties, calculations were made of the elastic constants, the shear modulus, the anisotropy factor, Young...

Research paper thumbnail of THEORETICAL INVESTIGATION OF THE STRUCTURAL, ELECTRONIC, AND MECHANICAL PROPERTIES OF THE MAGNESIUM-BASED FLUOROPEROVSKITE COMPOUNDS XMgF3 (X= Ga, Al, In)

Ab initio investigations of the Mg-based fluoroperovskite XMgF3 (X = Ga, Al and In) compounds wer... more Ab initio investigations of the Mg-based fluoroperovskite XMgF3 (X = Ga, Al and In) compounds were calculated by using the full-potential linearized augmented plane wave method. The various physical properties were computed using the WIEN2k code. The structural parameters of these compounds agreed with previous predictions within acceptable limits.This study revealed that GaMgF3 and InMgF3 compounds were anisotropic, ductile, and mechanically stable, while GaMgF3 was found to be more rigid and less compressible than InMgF3. Furthermore, it was shown that the third compound investigated, AlMgF3, was mechanically unstable. The electronic band structure of AlMgF3 and InMgF3 was of a semiconductor with an indirect (M – X) band gap with an energy of 2.49 eV and 2.98 eV, respectively, while GaMgF3 was found to be an insulator with a direct (X–X) band gap with and energy of 3.86 eV. We found that the bonding force between the atoms was mostly ionic with just a little covalent nature. The u...

Research paper thumbnail of Ab initio investigation of structural, electronic, magnetic, elastic, and optical properties of Cs-based chloro-perovskites CsXCl3 (X = Be and Rh)

AIP Advances

Chloro-perovskites having attractive properties, especially lead-containing chloro-perovskites, h... more Chloro-perovskites having attractive properties, especially lead-containing chloro-perovskites, have potential application in the electrical and electronic industry. However, the toxic nature of lead puts a constraint on its practical applications. In the present study, lead is replaced by Rh and Be in Cs-based chloro-perovskites. The mechanical, optical, electronic, structural, and magnetic properties of the compounds CsRhCl 3 and CsBeCl 3 are studied by using the full-potential linearized augmented plane wave method. The band structure study indicates that CsRhCl 3 is half-metallic while CsBeCl 3 has a semiconducting nature with an indirect bandgap of 2.27 eV. The elastic constant calculated through the IRelast package verified the ionic nature and highly anisotropic and ductile behavior of both compounds. The determined magnetic moment values show the paramagnetic nature of both materials. The investigated optical properties clarify the transmitting nature in the energy range of 0-14.5 eV and the reflecting nature in the range of 14.5-25.5 eV. The compounds are optical conductors in the ultraviolet region.

Research paper thumbnail of Insight into the physical properties of the inter-metallic titanium-based binary compounds

The European Physical Journal Plus

Research paper thumbnail of Ab initio investigation of the physical properties of Tl based chloroperovskites TlXCl3 (X = Ca and Cd)

AIP Advances

Intergranular interaction in nanocrystalline Ce-Fe-B melt-spinning ribbons via first-order revers... more Intergranular interaction in nanocrystalline Ce-Fe-B melt-spinning ribbons via first-order reversal curve analysis AIP Advances 11, 015209 (2021);

Research paper thumbnail of First principle study of structural, electronic, optical and mechanical properties of cubic fluoro-perovskites: (CdXF3, X = Y, Bi)

The European Physical Journal Plus

Research paper thumbnail of Oxygen vacancies induced variations in structural, optical and dielectric properties of SnO2/graphite nanocomposite

Journal of Materials Science: Materials in Electronics

Oxygen vacancies (O.Vs) play vital role in tailoring structural, optical and dielectric propertie... more Oxygen vacancies (O.Vs) play vital role in tailoring structural, optical and dielectric properties of nanostructures. Here we prepared SnO 2 /graphite (SG) nanocomposite by growing SnO 2 nanoparticles on graphite sheets via hydrothermal method. Enhanced dielectric behavior due to increase in the oxygen vacancies (O.Vs) has been observed in SnO 2 /graphite (SG) nanocomposite synthesized. To reveal the underlying origin here, we investigated the structural, morphological, optical, electrochemical and dielectric properties. The growth of SnO 2 NPs on graphite sheets resulted in small-sized NPs (Average size 10.89 ± 0.24 nm) inducing stresses in the structure causing large defect density (O.Vs). The formation of SG nanocomposite has been validated via SEM, TEM, EDX and FTIR. EDX, XPS and Photoluminescence (PL) spectra of SG nanocomposite manifest the presence of large oxygen vacancies (O.Vs). It is revealed that the bandgap of the host material SnO 2 (from ultra violet to the visible window) can be engineered by controlling the assimilation of SnO 2 NPs on GNs. SG nanocomposite exhibits reversible redox process with high anodic and cathodic currents, low internal (0.47 X) and charge transfer (4.08 X) resistances, correspondingly, low voltage drop (IR) 0.56 V and high capacitance 54.8 F/g. Variations in dielectric constant (e), dielectric loss (e 00) and conductivity (r ac) are attributed to the increased concentration of O.Vs and introduction of conductive carbon (graphite). The variations in dielectric properties are attributable to Maxewell-Wagner interfacial polarization and hopping process.

Research paper thumbnail of First Principle Study of Structural, Electronic, Elastic, and Magnetic Properties of Half-Heusler Compounds ScTiX (X = Si, Ge, Pb, In, Sb, and Tl)

Journal of Superconductivity and Novel Magnetism