Pub Date : 2023-01-01DOI: 10.56042/ijpap.v61i9.2628
{"title":"Synthesis of MoO3 Nanostructures by Solid State Reaction Method for Selective Adsorption of Cationic Dyes","authors":"","doi":"10.56042/ijpap.v61i9.2628","DOIUrl":"https://doi.org/10.56042/ijpap.v61i9.2628","url":null,"abstract":"","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":"45 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135494677","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-01-01DOI: 10.56042/ijpap.v61i10.3592
The numerical scrutiny of unsteady incompressible magneto-hydrodynamics (MHD) for blood flow in carbon nano tubes (CNTs), past a sensor surface has been presented under the influences of viscous dissipation, resistive heating, and thermal radiation. The variables without having dimensions have been deployed to alter the reigning flow equations, which are non-linear, coupled partial differential equations (PDEs), into the system of non-linear coupled ordinary differential equations (ODEs). The bvp4c tool of MATLAB software has been exercised to obtain the numerical solutions of the dimensionless governing system. The graphs and tables have been formed for the SWCNT-blood and MWCNT-blood nano-liquids for the velocity and temperature profiles versus the unsteadiness parameter, magnetic parameter, magnetic field inclination angle, radiation parameter, and Eckert number. It has been observed that the velocity profile of MWCNT-blood nanofluid is higher than the velocity profile of SWCNT-blood nanofluid except for radiation parameter and Eckert number. However, a reverse trend has been noted for temperature profiles for both nanofluids for all other governing parameters. The comparison tables, for the values of the local skin friction factor and the local Nusselt number, for the various governing parameters, match with outcomes of the previously reported data and validate the employed technique for the solution.
{"title":"Unsteady MHD CNTs-blood Nanofluid Flow and Heat Transfer under the Effects of Viscous Dissipation, Resistive heating, and Thermal Radiation over a Sensor Surface Accompanied by Variable Viscosity","authors":"","doi":"10.56042/ijpap.v61i10.3592","DOIUrl":"https://doi.org/10.56042/ijpap.v61i10.3592","url":null,"abstract":"The numerical scrutiny of unsteady incompressible magneto-hydrodynamics (MHD) for blood flow in carbon nano tubes (CNTs), past a sensor surface has been presented under the influences of viscous dissipation, resistive heating, and thermal radiation. The variables without having dimensions have been deployed to alter the reigning flow equations, which are non-linear, coupled partial differential equations (PDEs), into the system of non-linear coupled ordinary differential equations (ODEs). The bvp4c tool of MATLAB software has been exercised to obtain the numerical solutions of the dimensionless governing system. The graphs and tables have been formed for the SWCNT-blood and MWCNT-blood nano-liquids for the velocity and temperature profiles versus the unsteadiness parameter, magnetic parameter, magnetic field inclination angle, radiation parameter, and Eckert number. It has been observed that the velocity profile of MWCNT-blood nanofluid is higher than the velocity profile of SWCNT-blood nanofluid except for radiation parameter and Eckert number. However, a reverse trend has been noted for temperature profiles for both nanofluids for all other governing parameters. The comparison tables, for the values of the local skin friction factor and the local Nusselt number, for the various governing parameters, match with outcomes of the previously reported data and validate the employed technique for the solution.","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":"301 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135494881","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-01-01DOI: 10.56042/ijpap.v61i9.3521
(α, β)-CoV3O8/V4O7 nanocomposites have been successfully synthesized through a facile hydrothermal method at low temperature. The structural properties of these nanocomposites are characterized via Powder X-ray diffraction, Fourier Transform Infrared spectroscopy (FTIR), Scanning electron microscopy (SEM), and X-ray energy dispersive spectroscopy (EDX) analysis. Synthesized nanocomposites were determined to have an approximate crystalline size of 3.72 nm, and SEM imaging exhibited aggregated irregular rectangular shaped nanocomposites. Adsorption kinetics and isotherms were examined, and the outcomes showed that the adsorption followed pseudo-second-order kinetic model and Langmuir isotherm. Adsorption of methylene blue dye was investigated using (α, β)-CoV3O8/V4O7 nanocomposites at varying concentrations of the dye. 20 μM aqueous solution of methylene blue was found to have a high adsorption efficiency of almost 95% in 5 minutes.
{"title":"Investigating Adsorption Behaviour of Cobalt Vanadate Nanocomposites on Methylene Blue Dye","authors":"","doi":"10.56042/ijpap.v61i9.3521","DOIUrl":"https://doi.org/10.56042/ijpap.v61i9.3521","url":null,"abstract":"(α, β)-CoV3O8/V4O7 nanocomposites have been successfully synthesized through a facile hydrothermal method at low temperature. The structural properties of these nanocomposites are characterized via Powder X-ray diffraction, Fourier Transform Infrared spectroscopy (FTIR), Scanning electron microscopy (SEM), and X-ray energy dispersive spectroscopy (EDX) analysis. Synthesized nanocomposites were determined to have an approximate crystalline size of 3.72 nm, and SEM imaging exhibited aggregated irregular rectangular shaped nanocomposites. Adsorption kinetics and isotherms were examined, and the outcomes showed that the adsorption followed pseudo-second-order kinetic model and Langmuir isotherm. Adsorption of methylene blue dye was investigated using (α, β)-CoV3O8/V4O7 nanocomposites at varying concentrations of the dye. 20 μM aqueous solution of methylene blue was found to have a high adsorption efficiency of almost 95% in 5 minutes.","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135496253","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-01-01DOI: 10.56042/ijpap.v61i9.3486
Ascorbic acid commonly known as Vitamin C, is a water-soluble anti-oxidant that is essential for the growth, development, and repair of tissues. The stability of this molecule can be affected by several factors, including pH, temperature, and other factors. We aim to study the stability of ascorbic acid in presence of common food additive and ions such as Na+, K+, Cl-, and HCO3- that are naturally present in human body via spectroscopic measurement. Physiological concentration of sodium, potassium and chloride ions has no influence on the stability. When ascorbic acid was added to a 0.175 MHCO3- aqueous solution, a strong peak was detected at 265.0 nm due to the presence of ascorbate anion. However, within 75 minutes, this peak disappeared completely, indicating significant decomposition. At a lower, physiological 0.035 M concentration of HCO3- , the peak persisted at 265.0 nm, and the rate of decomposition was slower. Our findings suggest that the elevated levels of HCO3- in serum plasma would rapidly decompose ascorbic acid, underscoring the importance of maintaining proper physiological balance in vivo.
{"title":"Electronic Spectroscopic Study of Stability of L-Ascorbic Acid (Vitamin C) in Aqueous Solutions of Salts (NaHCO3, NaCl, and KCl)","authors":"","doi":"10.56042/ijpap.v61i9.3486","DOIUrl":"https://doi.org/10.56042/ijpap.v61i9.3486","url":null,"abstract":"Ascorbic acid commonly known as Vitamin C, is a water-soluble anti-oxidant that is essential for the growth, development, and repair of tissues. The stability of this molecule can be affected by several factors, including pH, temperature, and other factors. We aim to study the stability of ascorbic acid in presence of common food additive and ions such as Na+, K+, Cl-, and HCO3- that are naturally present in human body via spectroscopic measurement. Physiological concentration of sodium, potassium and chloride ions has no influence on the stability. When ascorbic acid was added to a 0.175 MHCO3- aqueous solution, a strong peak was detected at 265.0 nm due to the presence of ascorbate anion. However, within 75 minutes, this peak disappeared completely, indicating significant decomposition. At a lower, physiological 0.035 M concentration of HCO3- , the peak persisted at 265.0 nm, and the rate of decomposition was slower. Our findings suggest that the elevated levels of HCO3- in serum plasma would rapidly decompose ascorbic acid, underscoring the importance of maintaining proper physiological balance in vivo.","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":"6 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135496260","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-01-01DOI: 10.56042/ijpap.v61i9.3099
4,4-dimethoxy-1,1-biphenyl has been synthesized and its chemical structure has been characterized by various spectroscopic techniques like FT-IR, 1H & 13C NMR, and SC-XRD methods. The structure reveals the existence of two C-H⋯π and a weak π…π interaction which are primarily responsible for the stability of the crystal packing. A comparison of the X-ray structure & its optimized data using DFT has been made. The frontier molecular orbital analysis (FMO) reveals an energy gap of 4.57 eV and the molecular electrostatic potential map shows the charge distribution in the molecule. The two-dimensional fingerprint maps as emanated from the Hirshfeld analysis demonstrates the presence of H…H, C…H and O…H interactions. The molecular docking analysis has also been performed with tyrosinase (3NQ1).
{"title":"Experimental and Theoretical Characterization of the Crystal Structure of 4,4-dimethoxy-1,1-biphenyl (4-DMB)","authors":"","doi":"10.56042/ijpap.v61i9.3099","DOIUrl":"https://doi.org/10.56042/ijpap.v61i9.3099","url":null,"abstract":"4,4-dimethoxy-1,1-biphenyl has been synthesized and its chemical structure has been characterized by various spectroscopic techniques like FT-IR, 1H & 13C NMR, and SC-XRD methods. The structure reveals the existence of two C-H⋯π and a weak π…π interaction which are primarily responsible for the stability of the crystal packing. A comparison of the X-ray structure & its optimized data using DFT has been made. The frontier molecular orbital analysis (FMO) reveals an energy gap of 4.57 eV and the molecular electrostatic potential map shows the charge distribution in the molecule. The two-dimensional fingerprint maps as emanated from the Hirshfeld analysis demonstrates the presence of H…H, C…H and O…H interactions. The molecular docking analysis has also been performed with tyrosinase (3NQ1).","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":"114 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135494679","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-01-01DOI: 10.56042/ijpap.v61i9.3507
The structural, electronics, and magnetic properties of Ba1-xCrxSe compound at doping concentrations, x=0.06, 0.12, and 0.25 were investigated using full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). The Wu-Cohen generalized-gradient approximation (WC-GGA) exchange correlation potentials were used to compute structural properties, while the electronic and magnetic properties were explored using the WC-GGA coupled with modified Becke-Johnson (mBJ) scheme. Our findings show that Ba1-xCrxSe are half-metallic ferromagnets (HMFs) having 100% spin polarization at Fermi level (EF). For investigated compounds, the half-metallic gap gets narrow out as doping concentration rises from 6% to 25%.All compounds are confirmed to be ferromagnetic since the Cr atom is able to induce an integral total magnetic moment of ~ 4.0 μB. By creating new states at EF as a result of fractional replacement of Cr at Ba site, half-metallicity and magnetism get developed, which makes them potentially relevant for spintronic applications.
{"title":"Effects of Chromium (Cr) doping on Structural, Electronic and Magnetic Properties of Barium Selenide Compound: A Theoretical Investigation","authors":"","doi":"10.56042/ijpap.v61i9.3507","DOIUrl":"https://doi.org/10.56042/ijpap.v61i9.3507","url":null,"abstract":"The structural, electronics, and magnetic properties of Ba1-xCrxSe compound at doping concentrations, x=0.06, 0.12, and 0.25 were investigated using full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). The Wu-Cohen generalized-gradient approximation (WC-GGA) exchange correlation potentials were used to compute structural properties, while the electronic and magnetic properties were explored using the WC-GGA coupled with modified Becke-Johnson (mBJ) scheme. Our findings show that Ba1-xCrxSe are half-metallic ferromagnets (HMFs) having 100% spin polarization at Fermi level (EF). For investigated compounds, the half-metallic gap gets narrow out as doping concentration rises from 6% to 25%.All compounds are confirmed to be ferromagnetic since the Cr atom is able to induce an integral total magnetic moment of ~ 4.0 μB. By creating new states at EF as a result of fractional replacement of Cr at Ba site, half-metallicity and magnetism get developed, which makes them potentially relevant for spintronic applications.","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":"2 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135496001","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-01-01DOI: 10.56042/ijpap.v61i10.2827
This investigation aimed to measure and commission small unflat photon beams using the detectors described in our previous study10. Furthermore, the dosimetric parameters of small-field unflat and flat photon beams were compared to provide a better interpretation of beam energy and spectrum. The TrueBeam linear accelerator (TrueBeam LINAC, Varian Medical Systems) was employed in this study. The 10 and 6 MV unflat and flat photon beams were used to measure the output factor, depth dose, and beam profile of small-fields ranging in size from 1 cm × 1 cm to 6 cm × 6 cm. All measurements were performed according to the TRS-483 protocols established by the International Atomic Energy Agency. For both 10 and 6 MV, the output factors in unflat beam were significantly higher than in flat beam. The study found that unflat beam penumbras were slightly smaller than flat beam penumbras for both photon energies, which may improve tumor conformity and reduce doses to normal organs. The unflat photon beams had higher suface doses and lower depth doses at 10 cm than the flat photon beams for both energies, leading to considerably more beam energy degradation for unflat beams. The findings of this work are consistent with previously published data, and they will be useful for future research and LINAC commissioning.
这项研究旨在使用我们之前研究中描述的探测器来测量和调试小的非平坦光子束。此外，我们还比较了小场非平坦和平坦光子光束的剂量学参数，以便更好地解释光束的能量和光谱。本研究采用TrueBeam直线加速器(TrueBeam LINAC, Varian Medical Systems)。采用10和6 MV非平坦光子束和6 MV平坦光子束测量了1 cm × 1 cm ~ 6 cm × 6 cm小场的输出因子、深度剂量和光束剖面。所有测量均按照国际原子能机构制定的TRS-483规程进行。在10 MV和6 MV条件下，非平坦波束的输出因子显著高于平坦波束。研究发现，两种光子能量的非平束半影略小于平束半影，这可能会改善肿瘤的一致性，减少对正常器官的剂量。在两种能量下，非平坦光子束的表面剂量都比平坦光子束高，而在10 cm处的深度剂量都比平坦光子束低，这导致了非平坦光子束的能量退化。这项工作的发现与先前发表的数据一致，它们将对未来的研究和LINAC调试有用。
{"title":"Small-field Dosimetry of 6- and 10-MV Flattening Filter-free and Flattening Filter Photon Beams for Therapeutic Use","authors":"","doi":"10.56042/ijpap.v61i10.2827","DOIUrl":"https://doi.org/10.56042/ijpap.v61i10.2827","url":null,"abstract":"This investigation aimed to measure and commission small unflat photon beams using the detectors described in our previous study10. Furthermore, the dosimetric parameters of small-field unflat and flat photon beams were compared to provide a better interpretation of beam energy and spectrum. The TrueBeam linear accelerator (TrueBeam LINAC, Varian Medical Systems) was employed in this study. The 10 and 6 MV unflat and flat photon beams were used to measure the output factor, depth dose, and beam profile of small-fields ranging in size from 1 cm × 1 cm to 6 cm × 6 cm. All measurements were performed according to the TRS-483 protocols established by the International Atomic Energy Agency. For both 10 and 6 MV, the output factors in unflat beam were significantly higher than in flat beam. The study found that unflat beam penumbras were slightly smaller than flat beam penumbras for both photon energies, which may improve tumor conformity and reduce doses to normal organs. The unflat photon beams had higher suface doses and lower depth doses at 10 cm than the flat photon beams for both energies, leading to considerably more beam energy degradation for unflat beams. The findings of this work are consistent with previously published data, and they will be useful for future research and LINAC commissioning.","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":"131 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135494882","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-01-01DOI: 10.56042/ijpap.v61i10.2805
Density functional theory (DFT) description of electronic structure and related properties offer significant accuracy with low cost. Unfortunately, most of these calculations based on LDA and GGA Exchange-Correlation (XC) functionals are underestimating the energy band gap. Hybrid functionals seem promising candidates for band gap values enhancement. Hexagonal Boron Nitride (h-BN) is one of the important members of the graphene-like two-dimensional honeycomb structure family which is of great importance both for science and technology. Experimentally, there is convincing evidence for an indirect wide bandgap of about 6 eV. We present in this work a systematic DFT study using different types of Exchange-Correlation (XC) functionals to find out their accuracy to estimate the h-BN band gap along with its band structure and density of states. We tested five types of different functionals to study the band structure and density of states of a single-layer h-BN. Small differences have been noticed regarding band structure and density of state details. Nevertheless, HSE03 deduced the band gap accurately within a 3.4% deviation from the experimental value compared with LDA which showed a 24.4% error.
{"title":"DFT Study of Hexagonal Boron Nitride Electronic Properties Using Different Types of Exchange Correlation Functionals","authors":"","doi":"10.56042/ijpap.v61i10.2805","DOIUrl":"https://doi.org/10.56042/ijpap.v61i10.2805","url":null,"abstract":"Density functional theory (DFT) description of electronic structure and related properties offer significant accuracy with low cost. Unfortunately, most of these calculations based on LDA and GGA Exchange-Correlation (XC) functionals are underestimating the energy band gap. Hybrid functionals seem promising candidates for band gap values enhancement. Hexagonal Boron Nitride (h-BN) is one of the important members of the graphene-like two-dimensional honeycomb structure family which is of great importance both for science and technology. Experimentally, there is convincing evidence for an indirect wide bandgap of about 6 eV. We present in this work a systematic DFT study using different types of Exchange-Correlation (XC) functionals to find out their accuracy to estimate the h-BN band gap along with its band structure and density of states. We tested five types of different functionals to study the band structure and density of states of a single-layer h-BN. Small differences have been noticed regarding band structure and density of state details. Nevertheless, HSE03 deduced the band gap accurately within a 3.4% deviation from the experimental value compared with LDA which showed a 24.4% error.","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":"7 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135494884","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-01-01DOI: 10.56042/ijpap.v61i11.2450
The propagation of Lorentz-Gauss (L-G) Laser beam in collisionless plasma is investigated. Based on WKB and paraxial approximations, coupled differential equations for beam-width parameters in two transverse dimensions of L-G beam are derived under the parabolic equation approach. The self-focusing and self-defocusing characters of L-G beam are numerically demonstrated. The influence of Lorentz width on the propagation of L-G beam through plasma is specifically considered. It is found that the heterogeneous intensity distribution of L-G beam plays a vital role in its propagation dynamics through plasmas.
{"title":"Self-Focusing and Defocusing of Lorentz-Gauss Laser Beam in Collisionless Plasma","authors":"","doi":"10.56042/ijpap.v61i11.2450","DOIUrl":"https://doi.org/10.56042/ijpap.v61i11.2450","url":null,"abstract":"The propagation of Lorentz-Gauss (L-G) Laser beam in collisionless plasma is investigated. Based on WKB and paraxial approximations, coupled differential equations for beam-width parameters in two transverse dimensions of L-G beam are derived under the parabolic equation approach. The self-focusing and self-defocusing characters of L-G beam are numerically demonstrated. The influence of Lorentz width on the propagation of L-G beam through plasma is specifically considered. It is found that the heterogeneous intensity distribution of L-G beam plays a vital role in its propagation dynamics through plasmas.","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":"18 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136304774","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-01-01DOI: 10.56042/ijpap.v61i11.4472
The area of intrinsic two-dimensional (2D) materials is spreading widely day by day due to their easily availability and interesting applications. As a newly exfoliated 2D material from bulk Cr2O3 mineral, 2D-Chromia is most far ultrathin magnetic indirect band gap semiconductor with low Curie Temperature (TC). For the present work, we have carried out the detailed structural analysis of 2D-Chromia by prefacing strain via means of density functional theory (DFT). 2D-Chromia in pristine form comes out to ferromagnetic with considerable total spin magnetic moment of 12 μB per unit cell and large band gap (0.72/3.71 eV in majority/minority spin channel). But the presence of low TC and large band gap limits its applications. Thus, in present work, we have checked the dependence of magnetic state and band gap on tensile and compressive strains. Our results indicate that band gap depends strongly on both the strains but magnetic ground state remains unaffected strain on applying. These findings summarize that the resulting 2D-Chromia under study has broad application prospective in spintronics, transistors, and memory-based devices.
{"title":"Tuning of Magnetism and Band Gap in 2D-Chromia via Strain Engineering","authors":"","doi":"10.56042/ijpap.v61i11.4472","DOIUrl":"https://doi.org/10.56042/ijpap.v61i11.4472","url":null,"abstract":"The area of intrinsic two-dimensional (2D) materials is spreading widely day by day due to their easily availability and interesting applications. As a newly exfoliated 2D material from bulk Cr2O3 mineral, 2D-Chromia is most far ultrathin magnetic indirect band gap semiconductor with low Curie Temperature (TC). For the present work, we have carried out the detailed structural analysis of 2D-Chromia by prefacing strain via means of density functional theory (DFT). 2D-Chromia in pristine form comes out to ferromagnetic with considerable total spin magnetic moment of 12 μB per unit cell and large band gap (0.72/3.71 eV in majority/minority spin channel). But the presence of low TC and large band gap limits its applications. Thus, in present work, we have checked the dependence of magnetic state and band gap on tensile and compressive strains. Our results indicate that band gap depends strongly on both the strains but magnetic ground state remains unaffected strain on applying. These findings summarize that the resulting 2D-Chromia under study has broad application prospective in spintronics, transistors, and memory-based devices.","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":"57 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136305450","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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