scholarly journals Bonding character and formation energy of point defects of he and vacancy on (001) surface of bcc iron by first principle calculations

2013 ◽  
Vol 26 (1) ◽  
pp. 25-32 ◽  
Author(s):  
Jun Cai ◽  
Daogang Lu
Keyword(s):  
Point Defects ◽  
Formation Energy ◽  
First Principle ◽  
First Principle Calculations ◽  
Bcc Iron

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.

Theoretical Study of the Effect of (F, Li) Codoping on P-Type Tendency in ZnO

2011 ◽  
Vol 189-193 ◽  
pp. 1660-1663
Author(s):  
Zhi Hua Xiong ◽  
Lan Li Chen ◽  
Qi Xin Wan
Keyword(s):  
Formation Energy ◽  
Theoretical Study ◽  
First Principle ◽  
First Principle Calculations ◽  
Rich Condition ◽  
Transition Level ◽  
P Type ◽  
Zno Doping

Based on the first-principle calculations, we present a study for p-type ZnO doping. The calculated results show that (F, Li) codoping can suppress the formation of interstitial Li because the formation energy of FO-LiZn is lower than that of FO-Lii under O-rich condition. However, it is also found that FO-LiZn codoping could not realize p-type ZnO because FO-LiZn forms a fully passive complex. Interestingly, we further find FO-2LiZn is a stable acceptor that has lower formation energy and shallower transition level under O-rich condition. We expect this study might be helpful for synthesizing good p-type ZnO by controlling (F, Li) codoping.

ELECTRONIC AND MAGNETIC PROPERTIES OF (Mn, C)-CODOPED GaN

2014 ◽  
Vol 28 (03) ◽  
pp. 1450017 ◽  
Author(s):  
GANG LIU ◽  
BIN HOU ◽  
RU ZHANG ◽  
GAO TAO
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
Formation Energy ◽  
Magnetic Semiconductors ◽  
Dilute Magnetic Semiconductors ◽  
High Curie Temperature ◽  
First Principle ◽  
Electronic And Magnetic Properties ◽  
First Principle Calculations ◽  
Ferromagnetic Ordering

First-principle calculations have been performed to systematically investigate the electronic and magnetic properties of Mn / C -codoped GaN . The formation energy of five different configurations is studied and the ground state is demonstrated to be ferromagnetic ordering. The ferromagnetic stabilization is largely due to the strong p–d hybridization among Mn 3d, C 3d and N 2p states. Our calculations show that the GaN codoped with Mn and C has a stable FM ground state with a high Curie temperature. These results are positive to design the dilute magnetic semiconductors with codopants in spintronics applications.

Electron and Positron Densities for Mono Vacancy in SiC

2010 ◽  
Vol 666 ◽  
pp. 1-4
Author(s):  
Anna Rubaszek
Keyword(s):  
Point Defects ◽  
Positron Lifetime ◽  
Perfect Crystal ◽  
First Principle ◽  
Local Effects ◽  
First Principle Calculations ◽  
Electron Positron ◽  
Non Local ◽  
Cubic Structure ◽  
Supercell Model

First principle calculations of the electron and positron band structures are performed for the SiC polytype of the 3C cubic structure. The perfect and vacancy containing elements are considered. The supercell model is incorporated Electron and positron densities as well as the positron lifetime are determined for the Si and C point defects. The resulting characteristics are studied with respect to their counterparts in the perfect crystal. Various approximations to the electron-positron correlations are applied in the calculation of the positron distribution and lifetime. Importance of non-local effects is emphasized.

Structural and electronic properties of InPBi alloys

2014 ◽  
Vol 28 (17) ◽  
pp. 1450140 ◽  
Author(s):  
Xianlong Zhang ◽  
Pengfei Lu ◽  
Lihong Han ◽  
Zhongyuan Yu ◽  
Jun Chen ◽  
...  
Keyword(s):  
Fermi Level ◽  
Electronic Properties ◽  
Formation Energy ◽  
Covalent Bonding ◽  
First Principle ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Biaxial Strain ◽  
First Principle Calculations ◽  
Structural And Electronic Properties

First-principle calculations have been performed to systematically investigate structural and electronic properties of InPBi alloys. The formation energy of seven different configurations is studied. The strength of covalent bonding largely depends on the strong s–p hybridization among In -5s, P -3p and Bi -6p states. The band gap of InPBi shrinks clearly with the increasing Bi concentration and the band edge shifts when spin-orbit coupling (SOC) is considered. The insertion of Bi atom leads to hybridization of In / P / Bi p states which contributes a lot around Fermi level. In addition, our results show that the biaxial strain is an effective method to tune the electronic properties of the system.

scholarly journals A First-Principle Study of Monolayer Transition Metal Carbon Trichalcogenides

2021 ◽  
Author(s):  
Muhammad Yar Khan ◽  
Yan Liu ◽  
Tao Wang ◽  
Hu Long ◽  
Miaogen Chen ◽  
...  
Keyword(s):  
Phonon Dispersion ◽  
Magnetic Ordering ◽  
Dimensional Structure ◽  
First Principle ◽  
Two Dimensional ◽  
Biaxial Strain ◽  
Half Metallic ◽  
First Principle Calculations ◽  
Potential Applications ◽  
External Strain

AbstractMonolayer MnCX3 metal–carbon trichalcogenides have been investigated by using the first-principle calculations. The compounds show half-metallic ferromagnetic characters. Our results reveal that their electronic and magnetic properties can be altered by applying uniaxial or biaxial strain. By tuning the strength of the external strain, the electronic bandgap and magnetic ordering of the compounds change and result in a phase transition from the half-metallic to the semiconducting phase. Furthermore, the vibrational and thermodynamic stability of the two-dimensional structure has been verified by calculating the phonon dispersion and molecular dynamics. Our study paves guidance for the potential applications of these two mono-layers in the future for spintronics and straintronics devices.

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