scholarly journals Comparative Study on Surface Structure, Electronic Properties of Sulfide and Oxide Minerals: A First-Principles Perspective

Minerals ◽  
2019 ◽  
Vol 9 (6) ◽  
pp. 329
Author(s):  
Weiyong Cui ◽  
Yibing Zhang ◽  
Jianhua Chen ◽  
Cuihua Zhao ◽  
Yuqiong Li ◽  
...  
Keyword(s):  
Surface Structure ◽  
Electronic Properties ◽  
First Principles ◽  
Chemical Potential ◽  
Electron Donors ◽  
Surface Relaxation ◽  
Oxide Surfaces ◽  
Oxide Surface ◽  
First Principle ◽  
Oxide Minerals

First-principle calculations were used to investigate the surface structure and electronic properties of sulfide (pyrite, galena, and sphalerite) and oxide minerals (hematite, cerussite, and smithsonite). Surface relaxation and Femi energy, as well as projected DOS, are considered. Results show that the surface atoms of the sulfide minerals are more susceptible and more easily affected by the fracture bonds. The sulfide surfaces possess higher chemical potential than the corresponding oxide surfaces, and are more likely to be electron donors in reactions. The S 3p states are the mainly contributing states in the sulfide surface, while that in the oxide surface are O 2p states. The bonds of the sulfide surface have more covalent features and that of the oxide surface are ionic interactions. The O–M (M represents Fe, Pb or Zn) bonds are more stable, as the DOS of the oxide surfaces distribute in the lower energy range.

Carbon phosphide nanosheets and nanoribbons: insights on modulating their electronic properties by first principles calculations

2020 ◽  
Vol 22 (39) ◽  
pp. 22520-22528
Author(s):  
Tong Chen ◽  
Huili Li ◽  
Yuyuan Zhu ◽  
Desheng Liu ◽  
Guanghui Zhou ◽  
...  
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Electronic Transport ◽  
First Principles ◽  
Axial Strain ◽  
Band Gaps ◽  
First Principle ◽  
First Principles Calculations ◽  
Tunable Band Gap

We investigate the tunable band-gap semiconductor characteristics and electronic transport behaviors of 2D and quasi-1D CP derivatives by using first-principle methods. With bi-axial strain, the band gaps display an incremental trend from compression to stretching.

scholarly journals First Principle Study on Mg2X (X = Si, Ge, Sn) Intermetallics by Bi Micro-Alloying

Crystals ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 142
Author(s):  
Guoning Bai ◽  
Jinzhong Tian ◽  
Qingwei Guo ◽  
Zhiqiang Li ◽  
Yuhong Zhao
Keyword(s):  
Electronic Properties ◽  
Shear Deformation ◽  
Intermetallic Compounds ◽  
Elastic Properties ◽  
First Principles ◽  
Deformation Resistance ◽  
First Principle ◽  
Alloying Element ◽  
Laminar Composites ◽  
Reinforcement Material

Being a positive candidate reinforcement material for laminar composites, the Mg2X (X = Si, Ge, Sn) based intermetallics have attracted much attention. The elastic properties, anisotropy, and electronic properties of intermetallic compounds with Bi-doped Mg2X (X = Si, Ge, Sn) are calculated by the first principles method. Results show that the lattice parameters of Mg2X are smaller than those of Bi-doped Mg2X. The element Bi preferentially occupies the position of the X (X = Si, Ge, Sn) atom than other positions. Mg2X (X = Si, Ge, Sn), Mg63X32Bi, Mg64X31Bi, Mg64Ge32Bi, and Mg64Sn32Bi are mechanically stable, while Mg64Si32Bi indicates that it cannot exist stably. The doping of alloying element Bi reduces the shear deformation resistance of the Mg2X (X = Si, Ge, Sn) alloy. The pure and Bi-doped Mg2X (X = Si, Ge, Sn) exhibits elastic and anisotropic characteristics. The contribution of the Bi orbitals of Mg63X32Bi, Mg64X31Bi, and Mg63X32Bi are different, resulting in different hybridization effects in three types of Bi-doped Mg2X.

scholarly journals A study on hydrogen storage performance of Ti decorated vacancies graphene structure on the first principle

RSC Advances ◽  
2021 ◽  
Vol 11 (23) ◽  
pp. 13912-13918
Author(s):  
Hong Cui ◽  
Ying Zhang ◽  
Weizhi Tian ◽  
Yazhou Wang ◽  
Tong Liu ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
Electronic Properties ◽  
Structural Properties ◽  
Adsorption Energy ◽  
First Principles ◽  
Formation Energy ◽  
First Principle ◽  
Storage Performance ◽  
Hydrogen Storage Performance

The structural properties, formation energy, adsorption energy, and electronic properties of vacancy graphene are studied by first-principles analysis.

Substrate effects on the monovacancies of silicene: studied from first principle methods

2015 ◽  
Vol 17 (35) ◽  
pp. 22969-22976 ◽  
Author(s):  
Rui Li ◽  
Yang Han ◽  
Jinming Dong
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principle ◽  
Geometrical Structures ◽  
Substrate Effects ◽  
First Principles Method

The geometrical structures and electronic properties of defective silicene with monovacancies (MVs), placed on two different substrates, a h-BN sheet and an Ag(111) surface, have been investigated using the first-principles method.

An Investigation of Structural and Electronic Properties of Novel Cathode Material Li2MnP2O7 and its Delithiated Li2-xMnP2O7 (x=1,2): A First Principle Study

2015 ◽  
Vol 1107 ◽  
pp. 485-490
Author(s):  
Mohd Sazwan Affendi Rasiman ◽  
Fadhlul Wafi Badrudin ◽  
Muhamad Kamil Yaakob ◽  
M.F.M. Taib ◽  
Ab Malik Marwan Ali ◽  
...  
Keyword(s):  
Cathode Material ◽  
Redox Potential ◽  
Electronic Properties ◽  
Density Of States ◽  
First Principles ◽  
First Principle ◽  
First Principles Calculations ◽  
Voltage Profile ◽  
Potential Density ◽  
Structural And Electronic Properties

First-principles calculations based on the DFT approximated by GGA-PBEsol scheme has been utilized to predict the structural and electronic properties of Li2MnP2O7and possible delithiated Li2-xMnP2O7(x=1,2) configurations. Our results show that the approximation provided more reasonable predictions on the structural consistent with experiments. The calculated voltage profile underestimate the experimentally observed redox potential. Density of States (DOS) results reveals the insulator behavior of Li2MnP2O7.

Structural Stability and Electronic Properties of Fe-Doped B13C2: First-Principles Investigation

2013 ◽  
Vol 652-654 ◽  
pp. 344-347
Author(s):  
Yi Wei Qin ◽  
Sen Kai Lu
Keyword(s):  
Thermal Conductivity ◽  
Electrical Conductivity ◽  
Electronic Properties ◽  
First Principles ◽  
Structural Unit ◽  
Covalent Bond ◽  
Structure Stability ◽  
First Principle ◽  
First Principle Calculations ◽  
Pseudo Potential

Structure stability and electronic properties of Fe-doped boron carbides (B13C2) were studied using the first principle calculations based on plane wave pseudo-potential theory. The calculated results showed that the Fe-doped boron carbide representative stable structural is Fe substituting C atom on the end of chain C-B-C. The band structure and density of states (DOS) indicated that the coexistence of [C-B-Fe] ε+-[B11C] ε- structural unit made electrical conductivity increased. As the covalent bond of Fe-B was weaker than those of B-B and B-C, the thermal conductivity decreased for Fe-doped B13C2, thermoelectric property of Fe-doped boron carbides has been improved.

First-principles study of two-dimensional bilayer GaN: structure, electronic properties and temperature effect

2019 ◽  
Vol 58 (SC) ◽  
pp. SCCB35 ◽  
Author(s):  
Tomoe Yayama ◽  
Anh Khoa Augustin Lu ◽  
Tetsuya Morishita ◽  
Takeshi Nakanishi
Keyword(s):  
Temperature Effect ◽  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Study

scholarly journals Pressure effect of the mechanical, electronics and thermodynamic properties of Mg–B compounds A first-principles investigations

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
GuoWei Zhang ◽  
Chao Xu ◽  
MingJie Wang ◽  
Ying Dong ◽  
FengEr Sun ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
Boron Content ◽  
Structural Parameters ◽  
Debye Model ◽  
Total Density ◽  
First Principle ◽  
Volume Deformation ◽  
Temperature And Pressure ◽  
Total Density Of States

AbstractFirst principle calculations were performed to investigate the structural, mechanical, electronic properties, and thermodynamic properties of three binary Mg–B compounds under pressure, by using the first principle method. The results implied that the structural parameters and the mechanical properties of the Mg–B compounds without pressure are well matched with the obtainable theoretically simulated values and experimental data. The obtained pressure–volume and energy–volume revealed that the three Mg–B compounds were mechanically stable, and the volume variation decreases with an increase in the boron content. The shear and volume deformation resistance indicated that the elastic constant Cij and bulk modulus B increased when the pressure increased up to 40 GPa, and that MgB7 had the strongest capacity to resist shear and volume deformation at zero pressure, which indicated the highest hardness. Meanwhile, MgB4 exhibited a ductility transformation behaviour at 30 GPa, and MgB2 and MgB7 displayed a brittle nature under all the considered pressure conditions. The anisotropy of the three Mg–B compounds under pressure were arranged as follows: MgB4 > MgB2 > MgB7. Moreover, the total density of states varied slightly and decreased with an increase in the pressure. The Debye temperature ΘD of the Mg–B compounds gradually increased with an increase in the pressure and the boron content. The temperature and pressure dependence of the heat capacity and the thermal expansion coefficient α were both obtained on the basis of Debye model under increased pressure from 0 to 40 GPa and increased temperatures. This paper brings a convenient understanding of the magnesium–boron alloys.

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