In this work, the effects of doping with carbon (C) and silicon (Si) on the electronic and magnet... more In this work, the effects of doping with carbon (C) and silicon (Si) on the electronic and magnetic properties of phosphorus nitride (PN) monolayer are investigated. PN monolayer is stable, exhibiting the semiconductor nature with indirect band gap of 1.81(2.89) eV calculated by standard Perdew–Burke–Ernzerhof (hybrid HSE06) functional. C and Si impurities prefer doping at N and P sublattices, respectively. PN monolayer is slightly magnetized by doping with 25% of C with total magnetic moment of 0.20 . The magnetization is stronger in the remaining cases with total magnetic moments of 1.00 . Magnetic properties are produced mainly by C and Si impurities. In addition, C and Si codoping is also investigated, in which the magnetization depends strongly on the interatomic distance between impurities. Specifically, the inter‐dopant interactions preserve the non‐magnetic nature of PN monolayer, but significantly reduce the energy gap. However, further separating these dopants leads to the...
The structural, electronic, magnetic and optical properties of protactinium oxides (PaO and PaO 2... more The structural, electronic, magnetic and optical properties of protactinium oxides (PaO and PaO 2) have been studied within the framework of all-electron full potential linear augmented plane wave method of density functional theory. We apply the local spin density approximation/Perdew-Burke-Ernzerhof generalized gradient approximation (LSDA/PBE) ? U with spin-orbit coupling (SOC) formalism to these compounds and compare them with the calculations of Obodo et al. (J Phys Condens Matter 25: 145603, 2013). Whereas a good agreement is obtained for PaO, our PBE and PBE ? U (SOC) results differ from this study in the case antiferromagnetic (AFM) of PaO 2. By choosing the Hubbard U parameter around 4.0 eV, 1.42 eV band gap for PaO 2 is in good agreement with Prodan et al. (Phys. Rev. B 76: 033101, 2007). In particular, our simulations performed at PBE ? U and PBE ? U (SOC) levels both describe an increase in the band gap for PaO 2 when increasing U. Finally, the frequency-dependent dielectric functions and optical properties of PaO 2 are performed.
In this paper, we present a detailed investigation of the structural, electronic, and optical pro... more In this paper, we present a detailed investigation of the structural, electronic, and optical properties of pristine, nitrogenated, and fluorinated MgO monolayers using ab initio calculations. The two dimensional (2D) material stability is confirmed by the phonon dispersion curves and binding energies. Full functionalization causes notable changes in the monolayer structure and slightly reduces the chemical stability. The simulations predict that the MgO single layer is an indirect semiconductor with an energy gap of 3.481 (4.693) eV as determined by the GGA-PBE (HSE06) functional. The electronic structure of the MgO monolayer exhibits high sensitivity to chemical functionalization. Specifically, nitrogenation induces metallization of the MgO monolayer, while an indirect-direct band gap transition and band gap reduction of 81.34 (59.96)% are achieved by means of fluorination. Consequently, the functionalized single layers display strong optical absorption in the infrared and visible regimes. The results suggest that full nitrogenation and fluorination may be a quite effective approach to enhance the optoelectronic properties of the MgO monolayer for application in nano-devices.
First-principles study of electronic and optical properties of small edge-functionalized penta-gr... more First-principles study of electronic and optical properties of small edge-functionalized penta-graphene quantum dots AIP Advances 12, 065008 (2022);
General one-loop contributions to the decay processes $$H\rightarrow f\bar{f}\gamma $$ H → f f ¯ ... more General one-loop contributions to the decay processes $$H\rightarrow f\bar{f}\gamma $$ H → f f ¯ γ and its applications are presented in this paper. We consider all possible contributions of the additional heavy vector gauge bosons, heavy fermions, and charged (also neutral) scalar particles propagating in Feynman loop diagrams. Therefore, analytic results are valid in a wide class of models beyond the Standard Model. Analytic formulas for the form factors are expressed in terms of Passarino-Veltman functions in the standard notations of . Hence, the decay rates can be evaluated numerically by using this package. The computations are then applied to the cases of the Standard Model, $$U(1)_{B-L}$$ U ( 1 ) B - L extension of the Standard Model as well as Two Higgs Doublet Model. Phenomenological results for all the above models are studied. We observe that the effects of new physics are sizable contributions and these can be probed at future colliders.
In this work, the structural, electronic, and magnetic properties of arsenene monolayer doped wit... more In this work, the structural, electronic, and magnetic properties of arsenene monolayer doped with germanium (Ge) and nitrogen (N) atoms are investigated using density functional theory calculations. Pristine monolayer is dynamically stable and it possesses a wide indirect band gap. Ge doping induces magnetic semiconductor (MS) nature generated by the semiconductor behavior in both spin channels with significant spin asymmetry around the Fermi level. The dopant produces mainly magnetic properties. Upon increasing the doping concentration, different doping configurations along armchair, zigzag edges, and hexagonal ring have been proposed. The MS nature is retained with an odd number of Ge atoms, meanwhile an eVen number leads to the disappearance of magnetism. In contrast, N doping induces a gap reduction of 11.80%, preserving the non-magnetic nature. At higher doping level, different electronic features including semiconductor, nearly semimetallic, and metallic natures are obtained ...
In this work, the effects of doping with carbon (C) and silicon (Si) on the electronic and magnet... more In this work, the effects of doping with carbon (C) and silicon (Si) on the electronic and magnetic properties of phosphorus nitride (PN) monolayer are investigated. PN monolayer is stable, exhibiting the semiconductor nature with indirect band gap of 1.81(2.89) eV calculated by standard Perdew–Burke–Ernzerhof (hybrid HSE06) functional. C and Si impurities prefer doping at N and P sublattices, respectively. PN monolayer is slightly magnetized by doping with 25% of C with total magnetic moment of 0.20 . The magnetization is stronger in the remaining cases with total magnetic moments of 1.00 . Magnetic properties are produced mainly by C and Si impurities. In addition, C and Si codoping is also investigated, in which the magnetization depends strongly on the interatomic distance between impurities. Specifically, the inter‐dopant interactions preserve the non‐magnetic nature of PN monolayer, but significantly reduce the energy gap. However, further separating these dopants leads to the...
The structural, electronic, magnetic and optical properties of protactinium oxides (PaO and PaO 2... more The structural, electronic, magnetic and optical properties of protactinium oxides (PaO and PaO 2) have been studied within the framework of all-electron full potential linear augmented plane wave method of density functional theory. We apply the local spin density approximation/Perdew-Burke-Ernzerhof generalized gradient approximation (LSDA/PBE) ? U with spin-orbit coupling (SOC) formalism to these compounds and compare them with the calculations of Obodo et al. (J Phys Condens Matter 25: 145603, 2013). Whereas a good agreement is obtained for PaO, our PBE and PBE ? U (SOC) results differ from this study in the case antiferromagnetic (AFM) of PaO 2. By choosing the Hubbard U parameter around 4.0 eV, 1.42 eV band gap for PaO 2 is in good agreement with Prodan et al. (Phys. Rev. B 76: 033101, 2007). In particular, our simulations performed at PBE ? U and PBE ? U (SOC) levels both describe an increase in the band gap for PaO 2 when increasing U. Finally, the frequency-dependent dielectric functions and optical properties of PaO 2 are performed.
In this paper, we present a detailed investigation of the structural, electronic, and optical pro... more In this paper, we present a detailed investigation of the structural, electronic, and optical properties of pristine, nitrogenated, and fluorinated MgO monolayers using ab initio calculations. The two dimensional (2D) material stability is confirmed by the phonon dispersion curves and binding energies. Full functionalization causes notable changes in the monolayer structure and slightly reduces the chemical stability. The simulations predict that the MgO single layer is an indirect semiconductor with an energy gap of 3.481 (4.693) eV as determined by the GGA-PBE (HSE06) functional. The electronic structure of the MgO monolayer exhibits high sensitivity to chemical functionalization. Specifically, nitrogenation induces metallization of the MgO monolayer, while an indirect-direct band gap transition and band gap reduction of 81.34 (59.96)% are achieved by means of fluorination. Consequently, the functionalized single layers display strong optical absorption in the infrared and visible regimes. The results suggest that full nitrogenation and fluorination may be a quite effective approach to enhance the optoelectronic properties of the MgO monolayer for application in nano-devices.
First-principles study of electronic and optical properties of small edge-functionalized penta-gr... more First-principles study of electronic and optical properties of small edge-functionalized penta-graphene quantum dots AIP Advances 12, 065008 (2022);
General one-loop contributions to the decay processes $$H\rightarrow f\bar{f}\gamma $$ H → f f ¯ ... more General one-loop contributions to the decay processes $$H\rightarrow f\bar{f}\gamma $$ H → f f ¯ γ and its applications are presented in this paper. We consider all possible contributions of the additional heavy vector gauge bosons, heavy fermions, and charged (also neutral) scalar particles propagating in Feynman loop diagrams. Therefore, analytic results are valid in a wide class of models beyond the Standard Model. Analytic formulas for the form factors are expressed in terms of Passarino-Veltman functions in the standard notations of . Hence, the decay rates can be evaluated numerically by using this package. The computations are then applied to the cases of the Standard Model, $$U(1)_{B-L}$$ U ( 1 ) B - L extension of the Standard Model as well as Two Higgs Doublet Model. Phenomenological results for all the above models are studied. We observe that the effects of new physics are sizable contributions and these can be probed at future colliders.
In this work, the structural, electronic, and magnetic properties of arsenene monolayer doped wit... more In this work, the structural, electronic, and magnetic properties of arsenene monolayer doped with germanium (Ge) and nitrogen (N) atoms are investigated using density functional theory calculations. Pristine monolayer is dynamically stable and it possesses a wide indirect band gap. Ge doping induces magnetic semiconductor (MS) nature generated by the semiconductor behavior in both spin channels with significant spin asymmetry around the Fermi level. The dopant produces mainly magnetic properties. Upon increasing the doping concentration, different doping configurations along armchair, zigzag edges, and hexagonal ring have been proposed. The MS nature is retained with an odd number of Ge atoms, meanwhile an eVen number leads to the disappearance of magnetism. In contrast, N doping induces a gap reduction of 11.80%, preserving the non-magnetic nature. At higher doping level, different electronic features including semiconductor, nearly semimetallic, and metallic natures are obtained ...
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