Contribution of Surface Defects to the Interface Conductivity of SrTiO
                    <sub>3</sub>
                    /LaAlO
                    <sub>3</sub>

Guan, Li; Tan, Fengxue; Jia, Guoqi; Shen, Guangming; Liu, Baoting; Li, Xu

doi:10.1088/0256-307x/33/8/087301

Cited by 5 publications

(1 citation statement)

References 26 publications

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“…[31] Figure 1 shows the The structural optimization and electronic structures were calculated in this work by using Cambridge Serial Total Energy Package (CASTEP) package based on the density functional theory (DFT) method. [32] We used the Perdew-Bruke-Ernzerh (PBE) function of the Generalized Gradient Approximation (GGA) to calculate the exchange and related energy. [33,34] The k-point sample of the Monkhorst-Pack grid was sampled to 3 × 3 × 1 of the Brillouin-zone integration and the plane wave cutoff energy was set to be 500 eV for geometric optimization and electronic structure calculations.…”

Section: Computational Details and Modelsmentioning

confidence: 99%

First-principles study of magnetism of 3d transition metals and nitrogen co-doped monolayer MoS₂*

Lin

Guo

et al. 2020

Chinese Phys. B

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The electronic structures and magnetic properties of diverse transition metal (TM = Fe, Co, and Ni) and nitrogen (N) co-doped monolayer MoS2 are investigated by using density functional theory. The results show that the intrinsic MoS2 does not have magnetism initially, but doped with TM (TM = Fe, Co, and Ni) the MoS2 possesses an obvious magnetism distinctly. The magnetic moment mainly comes from unpaired Mo:4d orbitals and the d orbitals of the dopants, as well as the S:3p states. However, the doping system exhibits certain half-metallic properties, so we select N atoms in the V family as a dopant to adjust its half-metal characteristics. The results show that the (Fe, N) co-doped MoS2 can be a satisfactory material for applications in spintronic devices. On this basis, the most stable geometry of the (2Fe–N) co-doped MoS2 system is determined by considering the different configurations of the positions of the two Fe atoms. It is found that the ferromagnetic mechanism of the (2Fe–N) co-doped MoS2 system is caused by the bond spin polarization mechanism of the Fe–Mo–Fe coupling chain. Our results verify that the (Fe, N) co-doped single-layer MoS2 has the conditions required to become a dilute magnetic semiconductor.

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Section: Computational Details and Modelsmentioning

confidence: 99%

First-principles study of magnetism of 3d transition metals and nitrogen co-doped monolayer MoS₂*

Lin

Guo

et al. 2020

Chinese Phys. B

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Visible-light-mediated carrier type modulation at the LaAlO3/SrTiO3 interface

Gao

Shen

et al. 2019

Applied Physics Letters

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A LaAlO3/SrTiO3 (LAO/STO) heterointerface with the sheet charge density of electrons on the order of magnitude of 1013 e/cm2 was obtained by depositing a 10 unit-cell LAO layer on the TiO2-teminated STO substrate. An obvious persistent photoconductivity effect was observed for the as-prepared LAO/STO heterointerface. By way of Hall-like coefficient and magnetoresistance measurements at different light power intensities, it is demonstrated that the mechanism of magnetoresistance changes with the increase in light power density on the sample; more importantly, when the light power intensity is increased to a specific value, 270 mW in this case, the carrier type of the interface is tailored from n-type to p-type, which is probably ascribed to the photoinduced p-type hole dopants and has never been reported at the LAO/STO interface before, thus providing important insights into a controllable heterointerface for oxide-based thin film electronics.

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Electronic structure and mechanical properties of Nb-doped -TiAl intermetallic compound

Chen¹,

Lin²,

Pan³

et al. 2017

Acta Phys. Sin.

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This investigation aims at an Nb-doped -TiAl intermetallic compound system in which part of Ti or Al atoms are substituted by Nb atoms. The structural parameters, the energy band structures, the electronic densities of states and the elastic constants of Nb-doped -TiAl intermetallic compound are calculated and studied by using the first-principles method based on the density functional theory and other physical theory. The first-principle calculations presented here are based on electronic density-functional theory framework. The ultrasoft pseudopotentials and a plane-wave basis set with a cut-off energy of 320 eV are used. The generalized gradient approximation refined by Perdew and Zunger is employed for determining the exchange-correlation energy. Brillouin zone is set to be within 333 k point mesh generated by the Monkhorst-Pack scheme. The self-consistent convergence of total energy is at 1.010-6 eV/atom. In view of geometry optimization, it is shown that doping with Nb can change the structural symmetry of the -TiAl intermetallic compound. The calculated formation energies indicate that the formation energy of the system in which Ti atom is replaced by Nb atom is smaller than that of Al atom replaced by Nb atom. Accordingly, they tend to substitute Ti atom when Nb atoms are introduced into the -TiAl system. The calculated band structures of Nb-doped -TiAl system show that they all have metallic conductivities, which implies that the brittleness of -TiAl intermetallic compound could be tailored by Nb-doping. The partial densities of states of the Nb-doped and pure -TiAl systems indicate that the intensity of covalent bond between Ti atom and Nb atom is weaker than covalent bond between Ti atom and Al atom while the Ti atoms are replaced by Nb atoms in the -TiAl system. What is more, the density of states near Fermi energy increases after Al atoms has been replaced by Nb atoms in the -TiAl system. This is an important factor for improving the ductility of -TiAl intermetallic compound. The calculated elastic constants, bulk modulus and shear modulus of Nb-doped -TiAl systems indicate that the ductility and the fracture strength of Nb-doped -TiAl system are both better than those of pure -TiAl system, especially in the system where part of Al atoms are replaced by Nb atoms. The plastic deformation capacity of Nb-doped -TiAl system is thus improved comparatively.

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Contribution of Surface Defects to the Interface Conductivity of SrTiO ₃ /LaAlO ₃

Cited by 5 publications

References 26 publications

First-principles study of magnetism of 3d transition metals and nitrogen co-doped monolayer MoS₂*

First-principles study of magnetism of 3d transition metals and nitrogen co-doped monolayer MoS₂*

Visible-light-mediated carrier type modulation at the LaAlO3/SrTiO3 interface

Electronic structure and mechanical properties of Nb-doped -TiAl intermetallic compound

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Contribution of Surface Defects to the Interface Conductivity of SrTiO 3 /LaAlO 3

Cited by 5 publications

References 26 publications

First-principles study of magnetism of 3d transition metals and nitrogen co-doped monolayer MoS2*

First-principles study of magnetism of 3d transition metals and nitrogen co-doped monolayer MoS2*

Visible-light-mediated carrier type modulation at the LaAlO3/SrTiO3 interface

Electronic structure and mechanical properties of Nb-doped -TiAl intermetallic compound

Contact Info

Product

Resources

About

Contribution of Surface Defects to the Interface Conductivity of SrTiO ₃ /LaAlO ₃

First-principles study of magnetism of 3d transition metals and nitrogen co-doped monolayer MoS₂*

First-principles study of magnetism of 3d transition metals and nitrogen co-doped monolayer MoS₂*