scholarly journals Stability, diffusion, and complex formation of beryllium in wurtzite GaN

2000 ◽  
Vol 639 ◽  
Author(s):  
Sukit Limpijumnong ◽  
Chris G. Van de Walle ◽  
Jörg Neugebauer
Keyword(s):  
Complex Formation ◽  
First Principles ◽  
Formation Energy ◽  
Potential Problem ◽  
Vibrational Modes ◽  
First Principles Calculations ◽  
Experimental Identification ◽  
Donor Character ◽  
Formation Of Complexes

ABSTRACTWe have studied the properties of Be dopants in GaN using first principles calculations. Substitutional Be on a Ga site acts as an acceptor, but interstitial Be poses a potential problem because of its low formation energy and donor character. We study the diffusion of interstitial Be and find it to be highly anisotropic. We also study the formation of complexes between substitutional and interstitial Be, and between substitutional Be and hydrogen. We have calculated the Be-H vibrational modes to aid in experimental identification of such complexes.

scholarly journals First principles calculations of the thermodynamic stability of Ba, Zr, and O vacancies in BaZrO3

RSC Advances ◽  
2019 ◽  
Vol 9 (59) ◽  
pp. 34158-34165 ◽  
Author(s):  
N. Raja ◽  
D. Murali ◽  
S. V. M. Satyanarayana ◽  
M. Posselt
Keyword(s):  
Temperature Dependence ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Formation Energy ◽  
First Principles Calculations ◽  
Reservoir Conditions ◽  
Charge States ◽  
Atomic Reservoir

The temperature dependence of the free formation energy of Ba, Zr and O vacancies in BaZrO3 is investigated for all possible charge states and atomic reservoir conditions.

scholarly journals The role of the VZn–NO–H complex in the p-type conductivity in ZnO

2015 ◽  
Vol 17 (7) ◽  
pp. 5485-5489 ◽  
Author(s):  
M. N. Amini ◽  
R. Saniz ◽  
D. Lamoen ◽  
B. Partoens
Keyword(s):  
First Principles ◽  
Formation Energy ◽  
First Principles Calculations ◽  
Deep Acceptor ◽  
Type Conductivity ◽  
Acceptor Complex ◽  
Hole Level ◽  
P Type

With the help of first-principles calculations, we investigate the VZn–NO–H acceptor complex in ZnO. We find that H plays an important role, because it lowers the formation energy of the complex with respect to VZn–NO, a complex known to exhibit p-type behavior. However, this additional H atom also occupies the hole level of VZn–NO making the VZn–NO–H complex a deep acceptor.

scholarly journals Low-Resistivity p-Type Doping in Wurtzite ZnS Using Codoping Method

2013 ◽  
Vol 2013 ◽  
pp. 1-4 ◽  
Author(s):  
Deng-Feng Li ◽  
Min Luo ◽  
Bo-Lin Li ◽  
Cheng-Bing Wu ◽  
Bo Deng ◽  
...  
Keyword(s):  
Carrier Concentration ◽  
First Principles ◽  
Ionization Energy ◽  
Formation Energy ◽  
First Principles Calculations ◽  
High Carrier Concentration ◽  
Low Resistivity ◽  
High Carrier ◽  
P Type ◽  
Codoping Method

By using first principles calculations, we propose a codoping method of using acceptors and donors simultaneously to realize low-resistivity and high carrier concentration p-type ZnS with wurtzite structure. The ionization energy of singleNScan be lowered by introducing theIIIZn-NS(III = Al, Ga, In) passivation system. Codoping method in ZnS (2N, III) has lower formation energy comparing with single doping of N since III elements act as reactive codopants.

Energy distributions of neutrons scattered from solid C60 by the beryllium detector method

1995 ◽  
Vol 73 (11-12) ◽  
pp. 763-771 ◽  
Author(s):  
J.R. D. Copley ◽  
D. A. Neumann ◽  
W. A. Kamitakahara
Keyword(s):  
Energy Range ◽  
First Principles ◽  
Spectroscopic Data ◽  
Vibrational Modes ◽  
First Principles Calculations ◽  
Energy Distributions ◽  
Gaussian Functions ◽  
Detector Method ◽  
Normal Vibrational Modes ◽  
Rich Spectrum

We measured the energy distribution of neutrons scattered from polycrystalline C60, using a high-resolution filter-analyzer spectrometer. In the energy range 30–90 meV (242–726 cm−1) we observed a rich spectrum that we fitted to a sum of 15 Gaussian functions, each of which is assigned to one or a set of several degenerate normal vibrational modes of the C60 molecule. We also observed two broad features in the energy range from 90–130 meV (726–1049 cm−1). Our results are generally in excellent agreement with published spectroscopic data. Detailed comparisons with the results of several first-principles calculations suggest that present-day theories can predict the internal vibrational frequencies of C60 rather well, at least in the 30–90 meV range of energies.

Defect formation energy and magnetic properties of off-stoichiometric Ni-Mn-In alloys by first-principles calculations

2013 ◽  
Vol 113 (17) ◽  
pp. 174901 ◽  
Author(s):  
J. Bai ◽  
N. Xu ◽  
J.-M. Raulot ◽  
Y. D. Zhang ◽  
C. Esling ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Formation Energy ◽  
Defect Formation ◽  
First Principles Calculations ◽  
Defect Formation Energy

Nitrogen-induced magnetism in stannates from first-principles calculations

2016 ◽  
Vol 30 (32) ◽  
pp. 1650236
Author(s):  
Wen-Zhi Xiao ◽  
Bo Meng ◽  
Hai-Qing Xu ◽  
Qiao Chen ◽  
Ling-Ling Wang
Keyword(s):  
Magnetic Properties ◽  
Spin Polarization ◽  
First Principles ◽  
Short Range ◽  
Formation Energy ◽  
Spin Splitting ◽  
Coupling Mechanism ◽  
First Principles Calculations ◽  
Nitrogen Doped ◽  
Perovskite Type

First-principles calculations have been used to comparatively investigate electronic and magnetic properties of nitrogen-doped (N-doped) nonmagnetic semiconductor perovskite-type stannate (MSnO3, M = Ca, Sr, Ba). A total magnetic moment of 1.0 [Formula: see text] induced by N is found in MSnO3 supercell with one N dopant. The spontaneous polarization mainly originates from spin splitting on [Formula: see text] state of N. The medium-sized formation energy shows that the N-doped MSnO3 can be realized experimentally under the metal-rich environments, but the clustering tendency and short-range coupling imply that the stannate matrices are unsuitable for magnetizing by substituting N for O. Our study offers a fresh sight of spontaneous spin polarization in [Formula: see text] magnetism. The FM coupling in N-doped MSnO3 should be attributed to the hole-mediated [Formula: see text]–[Formula: see text] coupling mechanism.

First-Principles Calculations of Pseudolocal Vibrational Modes: The Case of Cu and Cu Pairs in Si

2003 ◽  
Vol 90 (3) ◽  
Author(s):  
S. K. Estreicher ◽  
D. West ◽  
J. Goss ◽  
S. Knack ◽  
J. Weber
Keyword(s):  
First Principles ◽  
Vibrational Modes ◽  
First Principles Calculations

Formation of oxygen vacancies in Li2FeSiO4: first-principles calculations

2021 ◽  
Vol 23 (36) ◽  
pp. 20444-20452
Author(s):  
Lihong Zhang ◽  
Shunqing Wu ◽  
Jianwei Shuai ◽  
Zhufeng Hou ◽  
Zizhong Zhu
Keyword(s):  
Oxygen Vacancy ◽  
First Principles ◽  
Formation Energy ◽  
Oxygen Vacancies ◽  
Vacancy Formation Energy ◽  
Vacancy Formation ◽  
First Principles Calculations ◽  
Temperature And Pressure

The oxygen vacancy (left panel) and the vacancy formation energy as a function of temperature and pressure (right panel).

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