First-principle calculations of electronic structures and polar properties of (κ,ε)-Ga2O3

2018 ◽  
Vol 11 (6) ◽  
pp. 061101 ◽  
Author(s):  
Juyeong Kim ◽  
Daisuke Tahara ◽  
Yoshino Miura ◽  
Bog G. Kim
Keyword(s):  
Electronic Structures ◽  
First Principle ◽  
First Principle Calculations

scholarly journals Spin Gapless Semiconductor–Nonmagnetic Semiconductor Transitions in Fe-Doped Ti2CoSi: First-Principle Calculations

2018 ◽  
Vol 8 (11) ◽  
pp. 2200 ◽  
Author(s):  
Yu Feng ◽  
Zhou Cui ◽  
Ming-sheng Wei ◽  
Bo Wu ◽  
Sikander Azam
Keyword(s):  
Magnetic Moment ◽  
Electronic Structures ◽  
Magnetic Moments ◽  
Total Magnetic Moment ◽  
First Principle ◽  
Half Metallic ◽  
Heusler Compound ◽  
First Principle Calculations ◽  
Metallic Ferromagnet

Employing first-principle calculations, we investigated the influence of the impurity, Fe atom, on magnetism and electronic structures of Heusler compound Ti2CoSi, which is a spin gapless semiconductor (SGS). When the impurity, Fe atom, intervened, Ti2CoSi lost its SGS property. As TiA atoms (which locate at (0, 0, 0) site) are completely occupied by Fe, the compound converts to half-metallic ferromagnet (HMF) TiFeCoSi. During this SGS→HMF transition, the total magnetic moment linearly decreases as Fe concentration increases, following the Slate–Pauling rule well. When all Co atoms are substituted by Fe, the compound converts to nonmagnetic semiconductor Fe2TiSi. During this HMF→nonmagnetic semiconductor transition, when Fe concentration y ranges from y = 0.125 to y = 0.625, the magnetic moment of Fe atom is positive and linearly decreases, while those of impurity Fe and TiB (which locate at (0.25, 0.25, 0.25) site) are negative and linearly increase. When the impurity Fe concentration reaches up to y = 1, the magnetic moments of Ti, Fe, and Si return to zero, and the compound is a nonmagnetic semiconductor.

Intrinsic Brittlement of Mo3Si by First-Principle Calculations

2013 ◽  
Vol 747-748 ◽  
pp. 63-68 ◽  
Author(s):  
Lai Qi Zhang ◽  
Wei Du ◽  
Meng Wang ◽  
Yong Ming Hou ◽  
Xiao Dong Ni ◽  
...  
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Formation Energy ◽  
Covalent Bonding ◽  
First Principle ◽  
Nearest Neighbour ◽  
Experiment Data ◽  
First Principle Calculations ◽  
Strong Covalent Bonding ◽  
Good Agreement

First-principles method has been used to study the intrinsic brittlement of Mo3Si. The crystal constants, formation energy, cohesive energy, electronic structure, elastic constants of Mo3Si were calculated. The results were in good agreement with experiment data. Electronic structures showed that the strong covalent bonding between the nearest neighbour Mo atoms, which arrange perpendicularly each other, leads to embrittlement of Mo3Si.

The static and dynamic magnetic properties of monolayer iron dioxide and iron dichalcogenides

RSC Advances ◽  
2016 ◽  
Vol 6 (38) ◽  
pp. 31758-31761 ◽  
Author(s):  
Mu Lan ◽  
Gang Xiang ◽  
Ya Nie ◽  
Dingyu Yang ◽  
Xi Zhang
Keyword(s):  
Magnetic Properties ◽  
Electronic Structures ◽  
Spin Dynamics ◽  
Dynamics Simulation ◽  
First Principle ◽  
Atomic Spin ◽  
First Principle Calculations ◽  
Mc Simulation

The electronic structures, and static and dynamic magnetic properties of monolayer iron dioxide and iron dichalcogenides are investigated using first-principle calculations in conjunction with MC simulation and atomic spin dynamics simulation.

Tuning band gaps and optical absorption of BiOCl through doping and strain: insight form DFT calculations

2017 ◽  
Vol 19 (31) ◽  
pp. 20968-20973 ◽  
Author(s):  
Le Zhang ◽  
Zhen-Kun Tang ◽  
Woon-Ming Lau ◽  
Wen-Jin Yin ◽  
Shu-Xian Hu ◽  
...  
Keyword(s):  
Optical Properties ◽  
Optical Absorption ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Band Gaps ◽  
First Principle ◽  
First Principle Calculations

Doping and strain were used to tune the electronic structures and optical properties of BiOCl using first principle calculations.

Electronic Structures of Vacancy Defective Chiral (6,2) SiC Nanotubes

2017 ◽  
Vol 896 ◽  
pp. 3-8
Author(s):  
Ke Jian Li ◽  
Hong Xia Liu
Keyword(s):  
Density Functional Theory ◽  
Silicon Carbide ◽  
Electronic Structures ◽  
Density Functional ◽  
First Principle ◽  
Defect Level ◽  
Functional Theory ◽  
Vacancy Defects ◽  
First Principle Calculations ◽  
Silicon Carbide Nanotubes

Vacancy defects are common defects formed in the syntheses of silicon carbide nanotubes (SiCNTs) and seriously impact the electronic structures of the nanotubes. With first-principle calculations based on density functional theory (DFT), vacancy defective (6,2) SiCNTs are studied. Vacancies form a pair of fivefold and ninefold rings. Carbon vacancy introduces an occupied defect level near the top of the valence band and an unoccupied level in the conduction band. Three defect levels are found in the band gap of the SiCNT with a silicon vacancy. These results are helpful for investigations on SiCNT devices and sensors.

The optical properties and carrier mobility in monolayer MH$_3$(M = Co, Rh and Ir)

2021 ◽  
Author(s):  
Yang Yang ◽  
Jimin Shang ◽  
Zijiong Li ◽  
Hong Yan Lu ◽  
Yandong Ma
Keyword(s):  
Optical Properties ◽  
Transition Metal ◽  
Electronic Structures ◽  
Carrier Mobility ◽  
Phonon Dispersion ◽  
Metal Hydrides ◽  
First Principle ◽  
Two Dimensional ◽  
First Principle Calculations ◽  
Transition Metal Hydrides

A new serial of two-dimensional transition metal hydrides MH$_3$ (M = Co, Rh, Ir) is investigated by first principle calculations. Electronic structures, phonon dispersion, optical absorptions, and carrier mobilities are...

scholarly journals Elastic and optical properties of sillenites: First principle calculations

2020 ◽  
Vol 557 (1) ◽  
pp. 98-104 ◽  
Author(s):  
Husnu Koc ◽  
Selami Palaz ◽  
Sevket Simsek ◽  
Amirullah M. Mamedov ◽  
Ekmel Ozbay
Keyword(s):  
Optical Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Electronic Band Structure ◽  
First Principle ◽  
Electronic Band ◽  
Functional Theory ◽  
First Principle Calculations ◽  
Optical Functions ◽  
The Density Functional Theory

In the present paper, we have investigated the electronic structure of some sillenites - Bi12MO20 (M = Ti, Ge, and Si) compounds based on the density functional theory. The mechanical and optical properties of Bi12MO20 have also been computed. The second-order elastic constants have been calculated, and the other related quantities have also been estimated in the present work. The band gap trend in Bi12MO20 can be understood from the nature of their electronic structures. The obtained electronic band structure for all Bi12MO20 compounds is semiconductor in nature. Similar to other oxides, there is a pronounced hybridization of electronic states between M-site cations and anions in Bi12MO20. Based on the obtained electronic structures, we further calculate the frequency-dependent dielectric function and other optical functions.

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