scholarly journals First-Principles Study of Vacancy and Impurities Defects in Graphene

2021 ◽  
Vol 2 (01) ◽  
pp. 93-102
Author(s):  
Hari Krishna Neupane ◽  
Narayan Prasad Adhikari
Keyword(s):  
Magnetic Properties ◽  
Energy Level ◽  
Density Of States ◽  
Fermi Energy ◽  
First Principles ◽  
Density Functional ◽  
Partial Density ◽  
Fermi Energy Level ◽  
Vacancy Defects ◽  
Impurity Defects

In this work, we have studied the electronic and magnetic properties of 1C atom vacancy defects in graphene (1Cv-d-G), 1N atom impurity defects in graphene (1NI-d-G) and 1O atom impurity defects in graphene (1OI-d-G) materials through first principles calculations based on spin-polarized density functional theory (DFT) method, using computational tool Quantum ESPRESSO (QE) code. From band structure and density of states (DOS) calculations, we found that supercell structure of monolayer graphene is a zero bandgap material. But, electronic bands of 1Cv-d-G, 1NI-d-G and 1OI-d-G materials split around the Fermi energy level and DOS of up & down spins states appear in the Fermi energy level. Thus, 1Cv-d-G, 1NI-d-G and 1OI-d-G materials have metallic properties. We have studied the magnetic properties of pure and defected materials by analyzing density of states (DOS) and partial density of states (PDOS) calculations. We found that graphene and 1OI-d-G materials have non-magnetic properties. On the other hand, 1C vacancy atom and 1N impurity atom induced magnetization in 1Cv-d-G & 1NI-d-G materials by the rebonding of dangling bonds and acquiring significant magnetic moments of values -0.75μB/cell & 0.05μB/cell respectively through remaining unsaturated dangling bond. Therefore, non-magnetic graphene changes to magnetic 1Cv-d-G and 1NI-d-G materials due to 1C atom vacancy defects and 1N atom impurity defects. The 2p orbital of carbon atoms has main contribution of magnetic moment in these defected structures.

scholarly journals First-principles study of C cites vacancy defects in water adsorbed Graphene

2020 ◽  
pp. 19-29
Author(s):  
Hari Krishna Neupane ◽  
Narayan Prasad Adhikari
Keyword(s):  
Magnetic Properties ◽  
Band Gap ◽  
Density Of States ◽  
Magnetic Moment ◽  
First Principles ◽  
Density Functional ◽  
Partial Density ◽  
Dangling Bonds ◽  
Graphene Surface ◽  
Vacancy Defects

 The electronic and magnetic properties of water adsorbed graphene (wad – G), single carbon (1C) atom vacancy defects in water adsorbed graphene (1Catom-vacancy – wad – G) and double carbon (2C) atoms vacancy defects in water adsorbed graphene (2Catom-vacancy – wad – G) materials are studied by first-principles calculations within the frame work of density functional theory (DFT) using computational tool Quantum ESPRESSO (QE) code. We have calculated the binding energy of wad – G, 1Catom-vacancy – wad – G and 2Catom-vacancy – wad – G materials, and then found that non-defects geometry is more compact than vacancy defects geometries. From band structure calculations, we found that wad – G is zero band gap semiconductor, but 1Catom-vacancy – wad – G and, 2Catom-vacancy – wad – G materials have metallic properties. Hence, zero band gap semiconductor changes to metallic nature due to C sites vacancy defects in its structures. We have investigated the magnetic properties of wad – G and its C sites vacancy defects materials by using Density of States (DOS) and Partial Density of States (PDOS) calculations. We found that wad – G is non- magnetic material. 1C atom vacancy defects in graphene surface of wad – G is induced magnetization by the re-bonding of two dangling bonds and acquiring significant magnetic moment (0.11 µB/ cell) through remaining unsaturated dangling bond. But, 2C atoms vacancy defects in graphene surface of wad – G induced low value of magnetic moment (+0.03 µB/ cell) than 1C atom vacancy defects in structure, which is due to no dangling bonds present in the structure. Therefore, non-magnetic, wad – G changes to magnetic, 1Catom-vacancy – wad – G and, 2Catom-vacancy – wad – G materials due to C sites vacancy defects in wad – G structure. The 2p orbital of carbon atoms has main contribution of magnetic moment in defects structures.

scholarly journals Tuning Structural, Electronic, and Magnetic Properties of C Sites Vacancy Defects in Graphene/MoS2 van der Waals Heterostructure Materials: A First-Principles Study

2020 ◽  
Vol 2020 ◽  
pp. 1-11
Author(s):  
Hari Krishna Neupane ◽  
Narayan Prasad Adhikari
Keyword(s):  
Magnetic Properties ◽  
Band Structure ◽  
Density Of States ◽  
First Principles ◽  
Magnetic Moments ◽  
Van Der Waals ◽  
Partial Density ◽  
Vacancy Defects ◽  
Electronic And Magnetic Properties ◽  
Structure Density

In this work, we systematically studied the structure, and electronic and magnetic properties of van der Waals (vdWs) interface Graphene/MoS2 heterostructure (HS-G/MoS2) and C sites vacancy defects in HS-G/MoS2 materials using first-principles calculations. By the structural analysis, we found that nondefects geometry is more compact than defects geometries. To investigate the electronic and magnetic properties of HS-G/MoS2 and C sites vacancy defects in HS-G/MoS2 materials, we have studied band structure, density of states (DOS), and partial density of states (PDOS). By analyzing the results, we found that HS-G/MoS2 is metallic in nature but C sites vacancy defects in HS-G/MoS2 materials have a certain energy bandgap. Also, from the band structure calculations, we found that Fermi energy level shifted towards the conduction band in vacancy defects geometries which reveals that the defected heterostructure is n-type Schottky contacts. From DOS and PDOS analysis, we obtained that the nonmagnetic HS-G/MoS2 material changes to magnetic materials due to the presence of C sites vacancy defects. Right 1C atom vacancy defects (R-1C), left 1C atom vacancy defects (L-1C), centre 1C atom vacancy defects (C-1C), and 2C (1C right and 1C centre) atom vacancy defects in HS-G/MoS2 materials have magnetic moments of −0.75 µB/cell, −0.75 µB/cell, −0.12 µB/cell, and +0.39 µB/cell, respectively. Electrons from 2s and 2p orbitals of C atoms have main contributions for the magnetism in all these materials.

scholarly journals Structural, Electronic and Magnetic Properties of Defected Water Adsorbed Single-Layer MoS2

2021 ◽  
Vol 26 (1) ◽  
pp. 43-50
Author(s):  
Hari Krishna Neupane ◽  
Narayan Prasad Adhikari
Keyword(s):  
Magnetic Properties ◽  
Band Structure ◽  
Density Of States ◽  
Density Functional ◽  
Single Layer ◽  
Vacancy Defect ◽  
Partial Density ◽  
Energy Bands ◽  
Vacancy Defects ◽  
Electronic And Magnetic Properties

Water adsorbed in MoS2 (wad-MoS2), 1S atom vacancy defect in wad-MoS2 (1S-wad-MoS2), 2S atoms vacancy defects in wad-MoS2 (2S-wad-MoS2), and 1Mo atom vacancy defect in wad-MoS2 (Mo-wad-MoS2) materials were constructed, and their structural, electronic, and magnetic properties were studied by spin-polarized density functional theory (DFT) based first-principles calculations. The wad-MoS2, 1S-wad-MoS2, 2S-wad-MoS2, and Mo-wad-MoS2 materials were found stable. From band structure calculations, wad-MoS2, 1S-wad-MoS2 and 2S-wad-MoS2 materials open energy bandgap of values 1.19 eV, 0.65 eV and 0.38 eV respectively. Also, it was found that the conductivity strength of the material increases with an increase in the concentration of S atom vacancy defects in the structure. On the other hand, the Mo-wad-MoS2 material has metallic properties because energy bands of electrons crossed the Fermi energy level in the band structure. For the investigation of magnetic properties, the density of states (DoS) and partial density of states (PDoS) calculations were used and found that wad-MoS2, 1S-wad-MoS2, and 2S-wad-MoS2 are non-magnetic materials, while Mo-wad-MoS2 is a magnetic material. The total magnetic moment of Mo-wad-MoS2 has a value of 2.66 µB/cell, due to the arrangement of unpaired up-spin and down-spin of electrons in 3s & 3p orbitals of S atoms; and 4p, 4d & 5s orbitals of Mo atoms in the material.

First-Principles Study of the New Half-Metallic Ferromagnetic Quaternary-Heusler Alloys NaXNO (X=Ca, Sr, Ba)

SPIN ◽  
2020 ◽  
Vol 10 (03) ◽  
pp. 2050022 ◽  
Author(s):  
K. Belkacem ◽  
Y. Zaoui ◽  
S. Amari ◽  
L. Beldi ◽  
B. Bouhafs
Keyword(s):  
Magnetic Properties ◽  
Density Of States ◽  
First Principles ◽  
Density Functional ◽  
Heusler Alloys ◽  
Exchange Potential ◽  
Energy Calculation ◽  
Full Potential ◽  
Electronic Band ◽  
Half Metallic

The first-principles approach based on density functional theory (DFT) and the full-potential linearized augmented plane-wave method were employed to investigate the structural, elastic, electronic and magnetic properties of Na[Formula: see text]NO ([Formula: see text], Sr and Ba) quaternary half-Heusler alloys. The generalized gradient approximation (GGA) as parameterized by Perdew, Burke and Ernzerhof (PBE) and the modified Becke–Johnson exchange potential were used. As far as we know, we present our results which for the first time quantitatively account for the electronic structures and magnetic properties of Na[Formula: see text]NO ([Formula: see text], Sr and Ba) quaternary half-Heusler alloys. From the total energy calculation using three possible atomic configurations ([Formula: see text], [Formula: see text] and [Formula: see text]), it is found that the Na[Formula: see text]NO ([Formula: see text], Sr and Ba) quaternary half-Heusler alloys are more stable in the ferromagnetic [Formula: see text]-phase. From our estimated elastic constants [Formula: see text], it is found that all the considered Heusler alloys are mechanically stable in the [Formula: see text]-phase. We have also investigated the robustness of the half-metallicity with respect to the variation of lattice constants in these alloys. We have found that these alloys are half-metallic ferromagnets (HMFs) with a magnetic moment of 2[Formula: see text][Formula: see text] per formula unit at their equilibrium volumes. The spin-polarized electronic band structure and density of states of these quaternary half-Heusler alloys calculated by GGA (mBJ-GGA) show that the minority spin channels have metallic nature and the majority spin channels have a semiconductor character with half-metallic gaps of 0.49[Formula: see text]eV (2.17[Formula: see text]eV), 0.72[Formula: see text]eV (2.28[Formula: see text]eV) and 0.96[Formula: see text]eV (2.22[Formula: see text]eV) for NaCaNO, NaSrNO and NaBaNO quaternary half-Heusler alloys, respectively. Analysis of the density of states and the spin charge density of these quaternary alloys indicates that their magnetic moments mainly originate from the strong spin-polarization of 2[Formula: see text] states of N atoms and O atoms.

Structural, electronic and magnetic properties of S sites vacancy defects graphene/MoS2 van der Waals heterostructures: First-principles study

2021 ◽  
pp. 2150009
Author(s):  
Hari Krishna Neupane ◽  
Narayan Prasad Adhikari
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
First Principles ◽  
Density Functional ◽  
Dominant Role ◽  
Van Der Waals ◽  
Schottky Contact ◽  
Unequal Distribution ◽  
Vacancy Defects ◽  
Electronic And Magnetic Properties

In this work, we investigated the geometrical structures, electronic and magnetic properties of S sites vacancy defects in heterostructure graphene/molybdenum disulphide ((HS)G/MoS[Formula: see text] material by performing first-principles calculations based on spin polarized Density Functional Theory (DFT) method within van der Waals (vdW) corrections (DFT-D2) approach. All the structures are optimized and relaxed by BFGS method using computational tool Quantum ESPRESSO (QE) package. We found that both (HS)G/MoS2 and S sites vacancy defects in (HS)G/MoS2 (D1S–(HS)G/MoS2, U1S–(HS)G/MoS2, 2S–(HS)G/MoS2 and 3S–(HS)G/MoS[Formula: see text] are stable materials, and atoms in defects structures are more compact than in pristine (HS)G/MoS2 structure. From band structure calculations, we found that (HS)G/MoS2, (D1S–(HS)G/MoS2, U1S–(HS)G/MoS2, 2S–(HS)G/MoS2 and 3S–(HS)G/MoS[Formula: see text] materials have [Formula: see text]-type Schottky contact. The Dirac cone is formed in conduction band of the materials mentioned above. The barrier height of Dirac cones from Fermi energy level of (HS)G/MoS2, (D1S–(HS)G/MoS2, U1S–(HS)G/MoS2, 2S–(HS)G/MoS2 and 3S–(HS)G/MoS[Formula: see text] materials have values 0.56[Formula: see text]eV, 0.62[Formula: see text]eV, 0.62[Formula: see text]eV, 0.64[Formula: see text]eV and 0.65[Formula: see text]eV, respectively, which means they have metallic properties. To study the magnetic properties of materials, we have carried out DoS and PDoS calculations. We found that (HS)G/MoS2, D1S–(HS)G/MoS2 and U1S–(HS)G/MoS2 materials have non-magnetic properties, and 2S–(HS)G/MoS2 and 3S–(HS)G/MoS2 materials have magnetic properties. Therefore, the non-magnetic (HS)G/MoS2 changes to magnetic 2S–(HS)G/MoS2 and 3S–(HS)G/MoS2 materials due to 2S and 3S atoms vacancy defects, respectively, in (HS)G/MoS2 material. Magnetic moment obtained in 2S–(HS)G/MoS2 and 3S–(HS)G/MoS2 materials due to the unequal distribution of up and down spin states of electrons in 2s and 2p orbitals of C atoms; 4p, 4d and 5s orbitals of Mo atoms; and 3s and 3p orbitals of S atoms in structures. Magnetic moment of 2S–(HS)G/MoS2 and 3S–(HS)G/MoS2 materials is −0.11[Formula: see text][Formula: see text]/cell and [Formula: see text]/cell, respectively, and spins of 2p orbital of C atoms, 3p orbital of S atoms and 4d orbital of Mo atoms have dominant role to create magnetism in 2S–(HS)G/MoS2 and 3S–(HS)G/MoS2 materials.

scholarly journals First-Principles Calculations on Atomic and Electronic Properties of Ge/4H-SiC Heterojunction

2018 ◽  
Vol 2018 ◽  
pp. 1-9
Author(s):  
Bei Xu ◽  
Changjun Zhu ◽  
Xiaomin He ◽  
Yuan Zang ◽  
Shenghuang Lin ◽  
...  
Keyword(s):  
Charge Density ◽  
Electronic Properties ◽  
Density Of States ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculation ◽  
Partial Density ◽  
Total Charge ◽  
Relaxation Energy ◽  
Total Charge Density

First-principles calculation is employed to investigate atomic and electronic properties of Ge/SiC heterojunction with different Ge orientations. Based on the density functional theory, the work of adhesion, relaxation energy, density of states, and total charge density are calculated. It is shown that Ge(110)/4H-SiC(0001) heterointerface possesses higher adhesion energy than that of Ge(111)/4H-SiC(0001) interface, and hence Ge/4H-SiC(0001) heterojunction with Ge[110] crystalline orientation exhibits more stable characteristics. The relaxation energy of Ge(110)/4H-SiC(0001) heterojunction interface is lower than that of Ge(111)/4H-SiC(0001) interface, indicating that Ge(110)/4H-SiC(0001) interface is easier to form at relative low temperature. The interfacial bonding is analysed using partial density of states and total charge density distribution, and the results show that the bonding is contributed by the Ge-Si bonding.

scholarly journals Ti3O5 and Al2TiO5 Crystals Flotation Characteristics from Ti-bearing Blast Furnace Slag: A Density Functional Theory and Experimental Study

Crystals ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 838
Author(s):  
Shan Ren ◽  
Zenghui Su ◽  
Weizao Liu ◽  
Yali Sun ◽  
Xiaoming Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Blast Furnace ◽  
Energy Level ◽  
Fermi Energy ◽  
Density Functional ◽  
Dft Calculation ◽  
Fermi Energy Level ◽  
Energy Bands ◽  
Functional Theory ◽  
Bond Population

Anosovite crystalline is an ideal mineral for flotation from the Ti-bearing blast furnace (TBBF) slag. Ti3O5 crystal and Al2TiO5 crystal are two kinds of anosovites, and the Al element significantly affects the electronic structure and flotation performance of anosovite. The floatability of Ti3O5 and Al2TiO5 crystals were studied by Mulliken populations, energy bands, and density of states (DOS). In addition, the flotation experiment of the two kinds of anosovite crystals (Ti3O5 and Al2TiO5) was conducted and proved that the density functional theory (DFT) calculation results were accurate. Compared with Ti3O5 crystal, the Fermi energy level of Al2TiO5 crystal shifts around 2 eV in a negative direction by DOS analysis, which is beneficial to flotation. And Al2TiO5 crystal possesses a larger value of bond population, which is 0.41, for Ti-O bonds than Ti3O5 crystal and the bond length of Ti-O in Al2TiO5 crystal is shorter, therefore Al2TiO5 crystal shows a stronger covalency. The changes of the Fermi energy level and the covalency bonds in Al2TiO5 crystal both demonstrated that doping the Al component into the Ti3O5 crystal was beneficial to improve the flotation effect. Moreover, the Al2TiO5 crystal had a higher flotation efficiency compared to the Ti3O5 crystal when the dosages of salicylhydroxamic acid (SHA) and sodium oleate were the same. Therefore, both DFT calculation and experiment show that the flotation effect of the Al2TiO5 crystal is better than that of the Ti3O5 crystal.

First-principles study on the structural, elastic and electronic properties of Ti4N3 and Ti6N5 under high pressure

2017 ◽  
Vol 31 (36) ◽  
pp. 1750349 ◽  
Author(s):  
Ruike Yang ◽  
Bao Chai ◽  
Chuanshuai Zhu ◽  
Qun Wei ◽  
Zheng Du
Keyword(s):  
Electronic Properties ◽  
Young’S Modulus ◽  
Density Of States ◽  
First Principles ◽  
Density Functional ◽  
Young's Modulus ◽  
Ambient Pressure ◽  
Pressure Rise ◽  
Partial Density ◽  
Total Density

The structural, elastic and electronic properties of Ti4N3 and Ti6N5 have been systematically studied by first-principles calculations based on density functional theory (DFT) with generalized gradient approximation (GGA) and local density approximation (LDA). Basic physical properties for Ti4N3 and Ti6N5, such as the lattice constants, the bulk modulus, shear modulus, and elastic constants are calculated. The results show that Ti4N3 and Ti6N5 are mechanically stable under ambient pressure. The phonon dispersion spectra are researched throughout the Brillouin zone via the linear response approach as implemented in the CASTEP code, which indicate the optimized structures are stable dynamically. The Young’s modulus E and Poisson’s ratios [Formula: see text] are also determined within the framework of the Voigt–Reuss–Hill approximation. The analyses show that Ti4N3 is more ductile than Ti6N5 at the same pressure and ductility increases as the pressure increases. Moreover, the anisotropies of the Ti4N3 and Ti6N5 are discussed by the Young’s modulus at different directions, and the results indicate that the anisotropy of the two Ti–N compounds is obvious. The total density of states (TDOS) and partial density of states (PDOS) show that the TDOS of TiN, Ti4N3 and Ti6N5 originate mainly from Ti “d” and N “p” states. The results show that Ti4N3 and Ti6N5 present semimetal character. Pressure makes the level range of DOS significantly extended, for TiN, Ti4N3 and Ti6N5. The TDOS decreases with the pressure rise, at Fermi level.

First-Principle Study on Magnetic Properties of TM-Doped 6H-SiC

2013 ◽  
Vol 709 ◽  
pp. 197-200 ◽  
Author(s):  
Pei Ting Ma ◽  
Tian Min Lei ◽  
Yu Ming Zhang ◽  
Jia Jia Liu ◽  
Zhi Yong Zhang
Keyword(s):  
Magnetic Properties ◽  
Density Of States ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Ferromagnetic State ◽  
Partial Density ◽  
Functional Theory ◽  
Half Metallic ◽  
The Density Functional Theory ◽  
Mn Doped

Magnetic properties of 6H-SiC doped with transition metal (TM) atoms are calculated using the density functional theory method (DFT). It is shown that TM doped in a 6H-SiC host may have both magnetic and nonmagnetic states. From the figures of their density of states (DOS) and partial density of states (PDOS) and to compare the energy differences between ferromagnetic and nonmagnetic states, we demonstrate that Cr and Mn-doped 6H-SiC emerge a half-metallic ferromagnetic state, Co and Ni-doped 6H-SiC create very little magnetic features, while Fe-doped 6H-SiC is in the nonmagnetic state. We also calculate the energy differences between ferromagnetic and antiferromagnetic of Cr, Mn and Fe-doped 6H-SiC in the doping concentration (8.34%). It is found that the energy of the antiferromagnetic state is lower than that of the ferromagnetic state.

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