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.

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

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.

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.

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.

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

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