2,386 research outputs found
Role of defects and impurities in doping of GaN
We have calculated formation energies and position of the defect levels for
all native defects and for a variety of donor and acceptor impurities employing
first-principles total-energy calculations. An analysis of the numerical
results gives direct insight into defect concentrations and impurity solubility
with respect to growth parameters (temperature, chemical potentials) and into
the mechanisms limiting the doping levels in GaN. We show how compensation and
passivation by native defects or impurities, solubility issues, and
incorporation of dopants on other sites influence the acceptor doping levels.Comment: 8 pages, 3 figures, to appear in "The Physics of Semiconductors
Modeling carbon black reinforcement in rubber compounds
One of the advocated reinforcement mechanisms is the formation by the filler of a network interpenetrating the polymer network. The deformation and reformation of the filler network allows the explanation of low strain dynamic physical properties of the composite. The present model relies on a statistical study of a collection of elementary mechanical systems, This leads to a mathematical approach of the complex modulus G* = G' + iG". The storage and loss modulus (G' and G", respectively), are expressed in the form of two integrals capable of modeling their Variation with respect to strain
First-principles calculation of phase equilibrium of V-Nb, V-Ta, and Nb-Ta alloys
In this paper, we report the calculated phase diagrams of V-Nb, V-Ta, and Nb-Ta alloys computed by combining the total energies of 40–50 configurations for each system (obtained using density functional theory) with the cluster expansion and Monte Carlo techniques. For V-Nb alloys, the phase diagram computed with conventional cluster expansion shows a miscibility gap with consolute temperature T_c=1250 K. Including the constituent strain to the cluster expansion Hamiltonian does not alter the consolute temperature significantly, although it appears to influence the solubility of V- and Nb-rich alloys. The phonon contribution to the free energy lowers T_c to 950 K (about 25%). Our calculations thus predicts an appreciable miscibility gap for V-Nb alloys. For bcc V-Ta alloy, this calculation predicts a miscibility gap with T_c=1100 K. For this alloy, both the constituent strain and phonon contributions are found to be significant. The constituent strain increases the miscibility gap while the phonon entropy counteracts the effect of the constituent strain. In V-Ta alloys, an ordering transition occurs at 1583 K from bcc solid solution phase to the V_(2)Ta Laves phase due to the dominant chemical interaction associated with the relatively large electronegativity difference. Since the current cluster expansion ignores the V_(2)Ta phase, the associated chemical interaction appears to manifest in making the solid solution phase remain stable down to 1100 K. For the size-matched Nb-Ta alloys, our calculation predicts complete miscibility in agreement with experiment
Cluster expansion Monte Carlo study of phase stability of vanadium nitrides
Phase stability of stable and metastable vanadium nitrides is studied using density functional theory (DFT) based total-energy calculations combined with cluster expansion Monte Carlo simulation and supercell methods. We have computed the formation enthalpy of the various stable and metastable vanadium nitride phases considering the available structural models and found that the formation enthalpies of the different phases decrease in the same order as they appear in the experimental aging sequence. DFT calculations are known to show stoichiometric V2N to be polymorphic in ϵ-Fe_2N and ζ-Fe2_N structures within a few meV and VN to be more stable in WC(B_h) phase than in the experimentally observed NaCl(B1) structure. As these nitrides are known to be generally nonstoichiometric due to presence of nitrogen vacancies, we used cluster expansion and supercell methods for examining the effect of nitrogen vacancies on the phase stability. It is found that nitrogen vacancies, represented by ◻, stabilize ϵ-Fe_2N phase of V_2N_(1−x◻x) and NaCl(B1) phase of VN_(1−x◻x) compared to ζ-Fe_2N and WC(B_h) phases respectively, rendering the computed phase stability scenario to be in agreement with experiments. Analysis of supercell calculated electronic density of states (DOS) of VN_(1−x◻x) with varying x, shows that the nitrogen vacancies increase the DOS at Fermi level in WC phase, whereas they decrease the DOS in NaCl phase. And this serves as the mechanism of enhancement of the stability of the NaCl phase. Monte Carlo simulations were used for computing the finite temperature formation enthalpies of these phases as a function of nitrogen-vacancy concentration and found close agreement for NaCl(B1) phase of VN_(1−x◻x) for which measured values are available
Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic
Monte Carlo (MC) simulations of lattice models are a widely used way to
compute thermodynamic properties of substitutional alloys. A limitation to
their more widespread use is the difficulty of driving a MC simulation in order
to obtain the desired quantities. To address this problem, we have devised a
variety of high-level algorithms that serve as an interface between the user
and a traditional MC code. The user specifies the goals sought in a high-level
form that our algorithms convert into elementary tasks to be performed by a
standard MC code. For instance, our algorithms permit the determination of the
free energy of an alloy phase over its entire region of stability within a
specified accuracy, without requiring any user intervention during the
calculations. Our algorithms also enable the direct determination of
composition-temperature phase boundaries without requiring the calculation of
the whole free energy surface of the alloy system
Method for locating low-energy solutions within DFT+U
The widely employed DFT+U formalism is known to give rise to many self-consistent yet energetically distinct solutions in correlated systems, which can be highly problematic for reliably predicting the thermodynamic and physical properties of such materials. Here we study this phenomenon in the bulk materials UO_2, CoO, and NiO, and in a CeO_2 surface. We show that the following factors affect which self-consistent solution a DFT+U calculation reaches: (i) the magnitude of U; (ii) initial correlated orbital occupations; (iii) lattice geometry; (iv) whether lattice symmetry is enforced on the charge density; and (v) even electronic mixing parameters. These various solutions may differ in total energy by hundreds of meV per atom, so identifying or approximating the ground state is critical in the DFT+U scheme. We propose an efficient U-ramping method for locating low-energy solutions, which we validate in a range of test cases. We also suggest that this method may be applicable to hybrid functional calculations
Theoretical evidence for efficient p-type doping of GaN using beryllium
Ab initio calculations predict that Be is a shallow acceptor in GaN. Its
thermal ionization energy is 0.06 eV in wurtzite GaN; the level is valence
resonant in the zincblende phase. Be incorporation is severely limited by the
formation of Be_3N_2. We show however that co-incorporation with reactive
species can enhance the solubility. H-assisted incorporation should lead to
high doping levels in MOCVD growth after post-growth annealing at about 850 K.
Be-O co-incorporation produces high Be and O concentrations at MBE growth
temperatures.Comment: revised Feb 24 199
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