Functionalized Mo2BX2 (X = H, OH, O) MBenes as a promising sensor, capturer and storage material for environmentally toxic gases: A case study of 1T and 2H phase
International Journal of Ayurveda and Pharma Research
We are spiritual beings with human experience, but how can we realize that we are spiritual being... more We are spiritual beings with human experience, but how can we realize that we are spiritual beings is a tedious task for which the whole world is trying for ages. Spiritual world starts from Kundalini, Chakras, 5 Tatva etc origin of all connects us with our spiritual self but it's very complicated and needs lot of hand holding from an enlightened Guru. We have created a structure where a simple analogy when connected to few breathing exercises and touching the point again and again with Beejmantra invokes the spiritual being inside. Thus the spiritual being outside the body can be identified and thus can be connected. While studying neuroscience several micro networks were observed in the human body by scientists, human health has deep connection with immunity, inner peace, justice and happiness. Behavior has become increasingly prominent in psychological theory of biological models, especially in neuro-imaging tools development. Thus one can realize that every particle bears in...
Effects on temperature on thermal properties of proton conducting perovskite material CaZrO3 is s... more Effects on temperature on thermal properties of proton conducting perovskite material CaZrO3 is studied using Modified Rigid Ion Model (MRIM). The computed bulk modulus, specific heat, thermal expansion coefficient and other thermal properties of CaZrO3 reproduce well with the available experimental data. In addition the cohesive energy (ϕ), molecular force constant (f), reststrahlen frequency (v), Debye temperature (θD) and Gruneisen parameter (γ) are also reported and discussed. To our knowledge, some of the properties are being reported for the first report on this material.
Physica E-low-dimensional Systems & Nanostructures, Jun 1, 2020
This is a PDF file of an article that has undergone enhancements after acceptance, such as the ad... more This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will undergo additional copyediting, typesetting and review before it is published in its final form, but we are providing this version to give early visibility of the article. Please note that, during the production process, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.
Effect of Y doping on thermal properties of multiferroic BiCrO3
Nucleation and Atmospheric Aerosols, 2016
The effect of Yttrium doping (0.01 ≤ x ≤ 0.5) on elastic and thermal properties of multiferroic B... more The effect of Yttrium doping (0.01 ≤ x ≤ 0.5) on elastic and thermal properties of multiferroic BiCrO3 has been investigated using the Modified Rigid Ion Model (MRIM). We have computed the specific heat and volume thermal expansion coefficient for pure and doped BiCrO3 as a function of temperature (1K ≤ T ≤ 300K). The specific heat results are in good agreement with the available experimental data. A check on thermal stability of the pure and doped compounds is made by computing other properties like Debye temperature, cohesive energy and bulk modulus.
S and HCN gas molecules on the SnS monolayer. • SnS monolayer is more sensitive than MoS 2 toward... more S and HCN gas molecules on the SnS monolayer. • SnS monolayer is more sensitive than MoS 2 towards O 3 and SO 3 molecules. • Electronic properties of SnS monolayer alter significantly after adsorption. • All the studied molecules act as the charge acceptors.
The origin of magnetism by impurity defects in SnO monolayer is investigated by density functiona... more The origin of magnetism by impurity defects in SnO monolayer is investigated by density functional theory. • Both the Sn and O vacancy reduce the band gap and shows semiconductor behavior. • The substitution of B and N demonstrates the ferromagnetic semiconductor nature of the SnO monolayer. • The vacancies significantly enhance the chemical activity towards O 2 molecule in the defective SnO monolayer. • The adsorption strength of the O 2 molecule may be beneficial for catalysis like an oxygen reduction reaction (ORR).
Thermodynamical properties of ceramic fuel cell Ba0.2Ca0.8ZrO3
DAE SOLID STATE PHYSICS SYMPOSIUM 2015, 2016
We have investigated the elastic and thermal properties of proton conducting Ba0.8Ca0.2ZrO3 at te... more We have investigated the elastic and thermal properties of proton conducting Ba0.8Ca0.2ZrO3 at temperature 20K ≤ T ≤ 700K by using the Modified Rigid Ion Model (MRIM). We have computed the Second Order Elastic Constants (SOECs) C11, C12, C44 in the cubic phase. The cohesive energy (ϕ), molecular force constant (f), reststrahlen frequency (v), Debye temperature (θD) and Gruneisen parameter (γ) are also discussed. In addition, the variation of specific heat and volume thermal expansion coefficient with temperature are reported below and above room temperature.
Thermal properties of solid oxide fuel cell perovskite LaCrO3
Nucleation and Atmospheric Aerosols, 2016
The effect of temperature on elastic, cohesive and thermal properties of LaCrO3 in orthorhombic, ... more The effect of temperature on elastic, cohesive and thermal properties of LaCrO3 in orthorhombic, rhombohedral and cubic phases has been investigated using Modified Rigid Ion Model (MRIM). We present the elastic constants (C11, C12, C44) and other elastic properties like bulk modulus (BT), Young’s modulus (E) and shear modulus (G). We have computed the specific heat and volume thermal expansion coefficient as a function of temperature (0K ≤ T ≤ 2000K). The specific heat results are in reasonable agreement with the available experimental data. A check on thermal stability of this compound is made by computing other properties like Debye temperature (θD), cohesive energy (ϕ), Reststrahlen frequency (υ) and Gruneisen parameter (γ). The computed properties reproduce well with the available experimental results. To our knowledge some of the properties are reported for the first time.
The structural, electronic and phonon behavior of CsPbI3: A first principles study
Nucleation and Atmospheric Aerosols, 2016
Metal halide perovskites are optoelectronic materials that have attracted enormous attention as s... more Metal halide perovskites are optoelectronic materials that have attracted enormous attention as solar cells with power conversion efficiencies reaching 20%. The benefit of using hybrid compounds resides in their ability to combine the advantage of these two classes of compounds: the high mobility of inorganic materials and the ease of processing of organic materials. In spite of the growing attention of this new material, very little is known about the electronic and phonon properties of the inorganic part of this compounds. A theoretical study of structural, electronic and phonon properties of metal-halide cubic perovskite, CsPbI3 is presented, using first-principles calculations with planewave pseudopotential method as personified in PWSCF code. In this approach local density approximation (LDA) is used for exchange-correlation potential.
The origin of magnetism by impurity defects in SnO monolayer is investigated by density functiona... more The origin of magnetism by impurity defects in SnO monolayer is investigated by density functional theory. • Both the Sn and O vacancy reduce the band gap and shows semiconductor behavior. • The substitution of B and N demonstrates the ferromagnetic semiconductor nature of the SnO monolayer. • The vacancies significantly enhance the chemical activity towards O 2 molecule in the defective SnO monolayer. • The adsorption strength of the O 2 molecule may be beneficial for catalysis like an oxygen reduction reaction (ORR).
Physica E: Low-dimensional Systems and Nanostructures, 2020
This is a PDF file of an article that has undergone enhancements after acceptance, such as the ad... more This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will undergo additional copyediting, typesetting and review before it is published in its final form, but we are providing this version to give early visibility of the article. Please note that, during the production process, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.
S and HCN gas molecules on the SnS monolayer. • SnS monolayer is more sensitive than MoS 2 toward... more S and HCN gas molecules on the SnS monolayer. • SnS monolayer is more sensitive than MoS 2 towards O 3 and SO 3 molecules. • Electronic properties of SnS monolayer alter significantly after adsorption. • All the studied molecules act as the charge acceptors.
Effect of Y doping on thermal properties of multiferroic BiCrO3
AIP Conference Proceedings, 2016
The effect of Yttrium doping (0.01 ≤ x ≤ 0.5) on elastic and thermal properties of multiferroic B... more The effect of Yttrium doping (0.01 ≤ x ≤ 0.5) on elastic and thermal properties of multiferroic BiCrO3 has been investigated using the Modified Rigid Ion Model (MRIM). We have computed the specific heat and volume thermal expansion coefficient for pure and doped BiCrO3 as a function of temperature (1K ≤ T ≤ 300K). The specific heat results are in good agreement with the available experimental data. A check on thermal stability of the pure and doped compounds is made by computing other properties like Debye temperature, cohesive energy and bulk modulus.
The structural, electronic and phonon behavior of CsPbI3: A first principles study
AIP Conference Proceedings, 2016
Metal halide perovskites are optoelectronic materials that have attracted enormous attention as s... more Metal halide perovskites are optoelectronic materials that have attracted enormous attention as solar cells with power conversion efficiencies reaching 20%. The benefit of using hybrid compounds resides in their ability to combine the advantage of these two classes of compounds: the high mobility of inorganic materials and the ease of processing of organic materials. In spite of the growing attention of this new material, very little is known about the electronic and phonon properties of the inorganic part of this compounds. A theoretical study of structural, electronic and phonon properties of metal-halide cubic perovskite, CsPbI3 is presented, using first-principles calculations with planewave pseudopotential method as personified in PWSCF code. In this approach local density approximation (LDA) is used for exchange-correlation potential.
Thermal properties of solid oxide fuel cell perovskite LaCrO3
AIP Conference Proceedings, 2016
The effect of temperature on elastic, cohesive and thermal properties of LaCrO3 in orthorhombic, ... more The effect of temperature on elastic, cohesive and thermal properties of LaCrO3 in orthorhombic, rhombohedral and cubic phases has been investigated using Modified Rigid Ion Model (MRIM). We present the elastic constants (C11, C12, C44) and other elastic properties like bulk modulus (BT), Young’s modulus (E) and shear modulus (G). We have computed the specific heat and volume thermal expansion coefficient as a function of temperature (0K ≤ T ≤ 2000K). The specific heat results are in reasonable agreement with the available experimental data. A check on thermal stability of this compound is made by computing other properties like Debye temperature (θD), cohesive energy (ϕ), Reststrahlen frequency (υ) and Gruneisen parameter (γ). The computed properties reproduce well with the available experimental results. To our knowledge some of the properties are reported for the first time.
Thermodynamical properties of ceramic fuel cell Ba0.2Ca0.8ZrO3
AIP Conference Proceedings, 2016
We have investigated the elastic and thermal properties of proton conducting Ba0.8Ca0.2ZrO3 at te... more We have investigated the elastic and thermal properties of proton conducting Ba0.8Ca0.2ZrO3 at temperature 20K ≤ T ≤ 700K by using the Modified Rigid Ion Model (MRIM). We have computed the Second Order Elastic Constants (SOECs) C11, C12, C44 in the cubic phase. The cohesive energy (ϕ), molecular force constant (f), reststrahlen frequency (v), Debye temperature (θD) and Gruneisen parameter (γ) are also discussed. In addition, the variation of specific heat and volume thermal expansion coefficient with temperature are reported below and above room temperature.
Effects on temperature on thermal properties of proton conducting perovskite material CaZrO3 is s... more Effects on temperature on thermal properties of proton conducting perovskite material CaZrO3 is studied using Modified Rigid Ion Model (MRIM). The computed bulk modulus, specific heat, thermal expansion coefficient and other thermal properties of CaZrO3 reproduce well with the available experimental data. In addition the cohesive energy (ϕ), molecular force constant (f), reststrahlen frequency (v), Debye temperature (θD) and Gruneisen parameter (γ) are also reported and discussed. To our knowledge, some of the properties are being reported for the first report on this material.
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