Downloads & Free Reading Options - Results

Dialogue(s): problems-and-solutions-concerning-first-principles Sections: Damascius - Problems and Solutions Concerning First Principles [Thanks to Marty and Yoni for videotaping and editing/production, and to StefanR for title and cataloguing info.] More Info Pierre Grimes and Philosophical Midwifery The Noetic Society The Pierre Grimes and the Noetic Society collection here on archive.org.

Former Rep. Adam Kinzinger (R-Illinois) was among the speakers at the fifth annual Principles First Summit in Washington, DC. He discussed the evolving political parties citing that he wouldn't rule out becoming a Democrat if he felt the party was open to broader groups including Republicans who don't identify with President Trump's MAGA agenda and branding. Additional topics discussed during the summit included resistance to the Department of Government Efficiency (DOGE) by federal workers, the role of religion in politics, and the importance of U.S. leadership on the world stage. The summit, characterized by some as an anti-Trump summit of conservatives, had a delayed start due to a bomb threat. Mr. Kinzinger had previously served as one of two Republicans on the House committee investigating the January 6 attack on the Capitol. Sponsor: Principles First

The electronic, magnetic and orbital structures of KCrF_3 are determined in all its recently identified crystallographic phases (cubic, tetragonal, and monoclinic) with a set of {\it ab initio} LSDA and LSDA+U calculations. The high-temperature undistorted cubic phase is metallic within the LSDA, but at the LSDA+U level it is a Mott insulator with a gap of 1.72 eV. The tetragonal and monoclinic phases of KCrF_3 exhibit cooperative Jahn-Teller distortions concomitant with staggered 3x^2-r^2/3y^2-r^2 orbital order. We find that the energy gain due to the Jahn-Teller distortion is 82/104 meV per chromium ion in the tetragonal/monoclinic phase, respectively. These phases show A-type magnetic ordering and have a bandgap of 2.48 eV. In this Mott insulating state KCrF_3 has a substantial conduction bandwidth of 2.1 eV, leading to the possibility for the kinetic energy of charge carriers in electron- or hole-doped derivatives of KCrF_3 to overcome the polaron localization at low temperatures, in analogy with the situation encountered in the colossal magnetoresistive manganites.

In 1996, Al Hijra Islamic School was founded. It was the first Islamic school in Manitoba, and today has more than 245 kids enrolled. In this episode of Civic Platform, Zuher Almusre interviews Abdo Eltassi, the board chair and a volunteer at the school. Eltassi speaks on providing students with an excellent education while instilling Islamic principles and values. Stay tuned for more civic discussions on Civic Platform: https://u-channel.ca/civic-journalism/ Contact Zuher Almusre, our civic journalist, to share your story and explore civic issues at [email protected]. The project is funded by the Department of Canadian Heritage and administered by the Canadian Association of Community Television Users and Stations (CACTUS). Website: https://u-channel.ca/ U Radio: https://u-channel.ca/u-radio/ TikTok: https://www.tiktok.com/@umulticultural Facebook: https://www.facebook.com/umulticultural Instagram: https://www.instagram.com/u_multicultural/ Twitter: https://twitter.com/u_multicultural LinkedIn: https://www.linkedin.com/company/u-multicultural-channel/ #umulticultural #civicplatform #alhijara #islamicschool #islam #muslimcommunity #eduction #community #interviews #conversations #inthestudio #localnews #journalism #digitalmedia #winnipeg

We perform first-principles calculations of the quasiparticle defect states, charge transition levels, and formation energies of oxygen vacancies in rutile titanium dioxide. The calculations are done within the recently developed combined DFT+GW formalism, including the necessary electrostatic corrections for the supercells with charged defects. We find the oxygen vacancy to be a negative U defect, where U is the defect electron addition energy. For the values of Fermi level below 2.8 eV (relative to the valence band maximum) we find the +2 charge state of the vacancy to be the most stable, while above 2.8 eV we find that the neutral charge state is the most stable.

We perform first-principles calculations of the quasiparticle defect states, charge transition levels, and formation energies of oxygen vacancies in rutile titanium dioxide. The calculations are done within the recently developed combined DFT+GW formalism, including the necessary electrostatic corrections for the supercells with charged defects. We find the oxygen vacancy to be a negative U defect, where U is the defect electron addition energy. For the values of Fermi level below 2.8 eV (relative to the valence band maximum) we find the +2 charge state of the vacancy to be the most stable, while above 2.8 eV we find that the neutral charge state is the most stable.

Book digitized by Google from the library of Oxford University and uploaded to the Internet Archive by user tpb.

Book digitized by Google from the library of Oxford University and uploaded to the Internet Archive by user tpb.

Book digitized by Google from the library of Oxford University and uploaded to the Internet Archive by user tpb.

Book digitized by Google from the library of Oxford University and uploaded to the Internet Archive by user tpb.

Book digitized by Google from the library of Oxford University and uploaded to the Internet Archive by user tpb.

Book digitized by Google from the library of Oxford University and uploaded to the Internet Archive by user tpb.

Recent experimental works reported observation of the {\omega} structure in steel. Here, stability of the {\omega} structure in steel is investigated based on first-principles with special interests in effects of interstitial C atoms. The interstitial C atoms increase the energy of the {\omega} structure compared with the ferromagnetic (FM) BCC. The {\omega} structure incorporating C atoms is also mechanically unstable unless the C concentration is 25 at.%. It is concluded that the {\omega} structure is mostly unstable in steel, and the {\omega} structure in steel may be formed under special atomic constraints at twin boundaries or other interfaces.

Book digitized by Google from the library of the New York Public Library and uploaded to the Internet Archive by user tpb.

26

viii, 508, xii p. 21 cm

2 p.l., [5]-555 p. 20 cm

2 p.l., [5]-555 p. 20 cm

2 p.l., [5]-555 p. 20 cm

2 p.l., [5]-555 p. 20 cm

viii, 195 p. : 24 cm

viii, 195 p. : 24 cm

Book digitized by Google from the library of the New York Public Library and uploaded to the Internet Archive by user tpb.

Book digitized by Google from the library of the New York Public Library and uploaded to the Internet Archive by user tpb.

Source: Digital Library of India Scanning Centre: C-DAC, Noida Source Library: Lbs National Academy Of Administration Date Accessioned: 7/10/2015 21:42 The Digital Library of India was a project under the auspices of the Government of India.

The transition metal dichalcogenide (TMD) $1T$-TaS$_{2}$ exhibits a rich set of charge density wave (CDW) orders. Recent investigations suggested that using light or electric field can manipulate the commensurate (C) CDW ground state. Such manipulations are considered to be determined by the charge carrier doping. Here we simulate by first-principles calculations the carrier doping effect on CCDW in $1T$-TaS$_{2}$. We investigate the charge doping effects on the electronic structures and phonon instabilities of $1T$ structure and analyze the doping induced energy and distortion ratio variations in CCDW structure. We found that both in bulk and monolayer $1T$-TaS$_{2}$, CCDW is stable upon electron doping, while hole doping can significantly suppress the CCDW, implying different mechanisms of such reported manipulations. Light or positive perpendicular electric field induced hole doping increases the energy of CCDW, so that the system transforms to NCCDW or similar metastable state. On the other hand, even the CCDW distortion is more stable upon in-plain electric field induced electron injection, some accompanied effects can drive the system to cross over the energy barrier from CCDW to nearly commensurate (NC) CDW or similar metastable state. We also estimate that hole doping can introduce potential superconductivity with $T_{c}$ of $6\sim7$ K. Controllable switching of different states such as CCDW/Mott insulating state, metallic state, and even the superconducting state can be realized in $1T$-TaS$_{2}$, which makes the novel material have very promising applications in the future electronic devices.

In this work, we present a detailed theoretical investigation of the electronic and magnetic properties of ferromagnetic slabs and clusters deposited on SrTiO$\_3$ via first-principles, with a particular emphasis on the magneto-crystalline anisotropy (MCA). We found that in the case of Fe films deposited on SrTiO$\_3$ the effect of the interface is to quench the MCA whereas for Cobalt we observe a change of sign of the MCA from in-plane to out-of-plane as compared to the free surface. We also find a strong enhancement of MCA for small clusters upon deposition on a SrTiO$\_3$ substrate. The hybridization between the substrate and the $d$-orbitals of the cluster extending in-plane for Fe and out-of-plane for Co is at the origin of this enhancement of MCA. As a consequence, we predict that the Fe nanocrystals (even rather small) should be magnetically stable and are thus good potential candidates for magnetic storage devices.

By the first-principles electronic structure calculations, we have systematically studied the electronic structures of recently discovered extremely large magnetoresistance (XMR) materials LaSb and LaBi. We find that both LaSb and LaBi are semimetals with the electron and hole carriers in perfect balance. The calculated carrier densities in the order of $10^{20}$ cm$^{-3}$ are in good agreement with the experimental values, implying long mean free time of carriers and thus high carrier mobilities. With a semiclassical two-band model, the perfect charge compensation and high carrier mobilities naturally explain (i) the XMR observed in LaSb and LaBi; (ii) the non-saturating quadratic dependence of XMR on external magnetic field; and (iii) the resistivity plateau in the turn-on temperature behavior at very low temperatures. The explanation of these features without resorting to the topological effect indicates that they should be the common characteristics of all perfectly electron-hole compensated semimetals.

We have developed a first-principles local ansatz wavefunction approach with momentum-dependent variational parameters on the basis of the tight-binding LDA+U Hamiltonian. The theory goes beyond the first-principles Gutzwiller approach and quantitatively describes correlated electron systems. Using the theory, we find that the momentum distribution function (MDF) bands of paramagnetic bcc Fe along high-symmetry lines show a large deviation from the Fermi-Dirac function for the $d$ electrons with $e_{g}$ symmetry and yield the momentum-dependent mass enhancement factors. The calculated average mass enhancement $m^{\ast}/m = 1.65$ is consistent with low-temperature specific heat data as well as recent angle-resolved photoemission spectroscopy (ARPES) data.

Renormalization of the electronic band gap due to electron-phonon coupling in the tetrahedral semiconductors diamond, silicon and cubic silicon carbide is studied from first principles. There is a marked difference between the coupling of the vibrational state to the valence band maximum and to the conduction band minimum. The strength of phonon coupling to the valence band maximum is similar between the three systems and is dominated by vibrations that change the bond length. The coupling strength to the conduction band minimum differs significantly in diamond, silicon carbide and silicon. In diamond, the coupling is dominated by six small pockets of vibrational states in the phonon Brillouin zone, that are ultimately responsible for the stronger electron-phonon coupling in this material. Our results represent a first step towards the development of an a priori understanding of electron-phonon coupling in semiconductors and insulators, that should aid the design of materials with tailored electron-phonon coupling properties.

Synchrotron radiation x-ray absorption and emission spectroscopy techniques, complemented by high-resolution transmission electron microscopy methods and density functional theory calculations are employed to investigate the effect of Mn in Al$_{x}$Ga$_{1-x}$N:Mn samples with an Al content up to 100%. The atomic and electronic structure of Mn is established together with its local environment and valence state. A dilute alloy without precipitation is obtained for Al$_{x}$Ga$_{1-x}$N:Mn with Al concentrations up to 82%, and the surfactant role of Mn in the epitaxial process is confirmed.

Synchrotron radiation x-ray absorption and emission spectroscopy techniques, complemented by high-resolution transmission electron microscopy methods and density functional theory calculations are employed to investigate the effect of Mn in Al$_{x}$Ga$_{1-x}$N:Mn samples with an Al content up to 100%. The atomic and electronic structure of Mn is established together with its local environment and valence state. A dilute alloy without precipitation is obtained for Al$_{x}$Ga$_{1-x}$N:Mn with Al concentrations up to 82%, and the surfactant role of Mn in the epitaxial process is confirmed.

Searching the novel 2D semiconductor is crucial to develop the next-generation low-dimensional electronic device. Using first-principles calculations, we propose a class of unexplored binary V-V compound semiconductor (PN, AsN, SbN, AsP, SbP and SbAs) with monolayer black phosphorene ($\alpha$) and blue phosphorene ($\beta$) structure. Our phonon spectra and room-temperature molecular dynamics (MD) calculations indicate that all compounds are very stable. Moreover, most of compounds are found to present a moderate energy gap in the visible frequency range, which can be tuned gradually by in-plane strain. Especially, $\alpha$-phase V-V compounds have a direct gap while $\beta$-SbN, AsN, SbP, and SbAs may be promising candidates of 2D solar cell materials due to a wide gap separating acoustic and optical phonon modes. Furthermore, vertical heterostructures can be also built using lattice matched $\alpha$($\beta$)-SbN and phosphorene, and both vdW heterostructures are found to have intriguing direct band gap. The present investigation not only broads the scope of layered group V semiconductors but also provides an unprecedented route for the potential applications of 2D V-V families in optoelectronic and nanoelectronic semiconductor devices.

Book Source: Digital Library of India Item 2015.84866 dc.contributor.author: Gide, Charles dc.date.accessioned: 2015-06-30T19:05:06Z dc.date.available: 2015-06-30T19:05:06Z dc.date.digitalpublicationdate: 2005-04-05 dc.date.citation: 1922 dc.identifier.barcode: 2030020001576 dc.identifier.origpath: /data7/upload/0169/320 dc.identifier.copyno: 1 dc.identifier.uri: http://www.new.dli.ernet.in/handle/2015/84866 dc.description.scannerno: 1 dc.description.scanningcentre: RMSC, IIIT-H dc.description.main: 1 dc.description.tagged: 0 dc.description.totalpages: 168 dc.format.mimetype: application/pdf dc.language.iso: English dc.publisher.digitalrepublisher: Digital Library Of India dc.publisher: George G. Harrap And Company Limited dc.rights: Not Available dc.source.library: Osmania University dc.subject.classification: Social Sciences dc.subject.classification: Economics dc.subject.classification: Economics In General dc.title: First Principles Of Political Economy

Book Source: Digital Library of India Item 2015.31405 dc.contributor.author: Nunn, Percy, Sir, dc.date.accessioned: 2015-06-25T16:08:35Z dc.date.available: 2015-06-25T16:08:35Z dc.date.digitalpublicationdate: 2009-05-08 dc.date.citation: 1920 dc.identifier: VB Librarian dc.identifier.barcode: 4990010195300 dc.identifier.origpath: /data2/upload/0049/452 dc.identifier.copyno: 1 dc.identifier.uri: http://www.new.dli.ernet.in/handle/2015/31405 dc.description.scanningcentre: C-DAK, Kolkata dc.description.main: 1 dc.description.tagged: 0 dc.description.totalpages: 286 dc.format.mimetype: application/pdf dc.language.iso: English dc.publisher.digitalrepublisher: Digital Library Of India dc.publisher: Edward Arnold And Co., London dc.rights: In Public Domain dc.source.library: Central Library, Visva-bharati dc.subject.classification: Education dc.subject.classification: Education-psychological Aspects dc.subject.keywords: Education dc.subject.keywords: Data And Principles dc.subject.keywords: Psychological Aspects dc.title: Education Its Data And First Principles

Book Source: Digital Library of India Item 2015.218209 dc.contributor.author: Herbert Spencer dc.date.accessioned: 2015-07-09T20:41:28Z dc.date.available: 2015-07-09T20:41:28Z dc.date.digitalpublicationdate: 2005-02-16 dc.date.citation: 1928 dc.identifier.barcode: 2990150059163 dc.identifier.origpath: /data_copy/upload/0059/168 dc.identifier.copyno: 1 dc.identifier.uri: http://www.new.dli.ernet.in/handle/2015/218209 dc.description.scannerno: 50012 dc.description.scanningcentre: Salar Jung Museum dc.description.main: 1 dc.description.tagged: 0 dc.description.totalpages: 576 dc.format.mimetype: application/pdf dc.language.iso: English dc.publisher.digitalrepublisher: Digital Library Of India dc.publisher: Williams And Norgate Limited dc.source.library: Salar Jung Museum dc.subject.classification: Philosophy. Psychology dc.title: First Principles

High pressure and high temperature properties of AB (A = $^6$Li, $^7$Li; B = H, D, T) are investigated with first-principles method comprehensively. It is found that the H$^{-}$ sublattice features in the low-pressure electronic structure near the Fermi level of LiH are shifted to that dominated by the Li$^{+}$ sublattice in compression. The lattice dynamics is studied in quasi-harmonic approximation, from which the phonon contribution to the free energy and the isotopic effects are accurately modelled with the aid of a parameterized double-Debye model. The obtained equation of state (EOS) matches perfectly with available static experimental data. The calculated principal Hugoniot is also in accordance with that derived from shock wave experiments. Using the calculated principal Hugoniot and the previous theoretical melting curve, we predict a shock melting point at 56 GPa and 1923 K. In order to establish the phase diagram for LiH, the phase boundaries between the B1 and B2 solid phases are explored. The B1-B2-liquid triple point is determined at about 241 GPa and 2413 K. The remarkable shift in the phase boundaries by isotopic effect and temperature reveal the significant role played by lattice vibrations. Furthermore, the Hugoniot of the static-dynamic coupling compression is assessed. Our EOS suggests that a precompression of the sample to 50 GPa will allow the shock Hugoniot passing through the triple point and entering the B2 solid phase. This transition leads to a discontinuity with 4.6% volume collapse, about four times greater than the same B1-B2 transition at zero temperature.

To justify the origin of anomalous Hall effect (AHE), it is highly desirable to have the system parameters tuned continuously. By quantitative calculations, we show that the doping dependent sign reversal in CuCr$_{2}$Se$_{4-x}$Br$_{x}$, observed but not understood, is nothing but direct evidence for the Berry-Phase mechanism of AHE. The systematic calculations well explain the experiment data for the whole doping range where the impurity scattering rates is changed by several orders with Br substitution. Further sign change is also predicted, which may be tested by future experiments.

We present a first-principles study to understand the phenomena of interlayer exchange coupling in Fe/Nb multilayers using the linearized-muffin-tin-orbitals method within the generalized gradient approximation. We find that the exchange coupling oscillates with both short and long periodicities, which have been examined in terms of the Ruderman-Kittel-Kasuya-Yosida (RKKY) model as well as the quantum well (QW) model. We have investigated the behavior of the exchange coupling by artificially varying moments of Fe atoms in ferromagnetic layers. For a small moment of Fe, the coupling shows bilinearity in the magnetic moments, implying its RKKY character. However, at higher moments close to that of bulk Fe, the saturation of long-period oscillations is in accordance with the QW model. Quantum well dispersions around the Fermi level demonstrate that the majority-spin bands contribute largely to the formation of quantum well states, which we analyze quantitatively by making use of the phase accumulation model. Our analysis indicates that the quantum well model gives a better description of the oscillatory behavior of the exchange coupling in Fe/Nb multilayers.

The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, with temperatures ranging between 325 K and 400 K. Density-functional theory, paired with a modern exchange-correlation functional (PBE), provides an excellent agreement for the structural properties and binding energy of the water monomer and dimer. On the other hand, the structural and dynamical properties of the bulk liquid show a clear enhancement of the local structure compared to experimental results; a distinctive transition to liquid-like diffusion occurs in the simulations only at the elevated temperature of 400 K. Extensive runs of up to 50 picoseconds are needed to obtain well-converged thermal averages; the use of ultrasoft or norm-conserving pseudopotentials and the larger plane-wave sets associated with the latter choice had, as expected, only negligible effects on the final result. Finite-size effects in the liquid state are found to be mostly negligible for systems as small as 32 molecules per unit cell.

Glasses are solid materials whose constituent atoms are arranged in a disordered manner. The transition from a liquid to a glass remains one of the most poorly understood phenomena in condensed matter physics, and still no fully microscopic theory exists that can describe the dynamics of supercooled liquids in a quantitative manner over all relevant time scales. Here we present such a theoretical framework that yields near-quantitative accuracy for the time-dependent correlation functions of a supercooled system over a broad density range. Our approach requires only simple static structural information as input and is based entirely based on first principles. Owing to this first-principles nature, the framework offers a unique platform to study the relation between structure and dynamics in glass-forming matter, and paves the way towards a systematically correctable and ultimately fully quantitative theory of microscopic glassy dynamics.

The calculation of the equilibrium optical properties of bulk silicon by using the Bethe--Salpeter equation solved in the Kohn--Sham basis represents a cornerstone in the development of an ab--initio approach to the optical and electronic properties of materials. Nevertheless calculations of the {\em transient} optical spectrum using the same efficient and successful scheme are scarce. We report, here, a joint theoretical and experimental study of the transient reflectivity spectrum of bulk silicon. Femtosecond transient reflectivity is compared to a parameter--free calculation based on the non--equilibrium Bethe--Salpeter equation. By providing an accurate description of the experimental results we disclose the different phenomena that determine the transient optical response of a semiconductor. We give a parameter--free interpretation of concepts like bleaching, photo--induced absorption and stimulated emission, beyond the Fermi golden rule. We also introduce the concept of optical gap renormalization, as a generalization of the known mechanism of band gap renormalization. The present scheme successfully describes the case of bulk silicon, showing its universality and accuracy.

This article reviews the theory of electron-phonon interactions in solids from the point of view of ab-initio calculations. While the electron-phonon interaction has been studied for almost a century, predictive non-empirical calculations have become feasible only during the past two decades. Today it is possible to calculate from first principles many materials properties related to the electron-phonon interaction, including the critical temperature of conventional superconductors, the carrier mobility in semiconductors, the temperature dependence of optical spectra in direct and indirect-gap semiconductors, the relaxation rates of photoexcited carriers, the electron mass renormalization in angle-resolved photoelectron spectra, and the non-adiabatic corrections to phonon dispersion relations. Here we review the theoretical and computational framework underlying modern electron-phonon calculations from first principles, as well as landmark investigations of the electron-phonon interaction in real materials. In the first part of the article we summarize the elementary theory of electron-phonon interactions and their calculations based on density-functional theory. In the second part we discuss a general field-theoretic formulation of the electron-phonon problem, and establish the connection with practical first-principles calculations. In the third part we review a number of recent investigations of electron-phonon interactions in the areas of vibrational spectroscopy, photoelectron spectroscopy, optical spectroscopy, transport, and superconductivity.

Recently synthesized NdFe12N has excellent magnetic properties, while it is thermodynamically unstable. Using first-principles method, we study the effect of substitutional 3d transition metal elements to the mother compound NdFe12. We find that Co has positive effect on the stability of the ThMn12 structure. In contrast with Ti substitution, Co substitution does not reduce the magnetization significantly. The crystal field parameter A_{0}^{2} is nearly unchanged by Co substitution, and nitrogenation to NdFe11Co greatly enhances A_{0}^{2}. This suggests that Co is a good candidate as a substitutional element for NdFe12N.

Electron transport properties of C$_{20}$ molecules suspended between gold electrodes are investigated using first-principles calculations. Our study reveals that the conductances are quite sensitive to the number of C$_{20}$ molecules between electrodes: the conductances of C$_{20}$ monomers are near 1 G$_{0}$, while those of dimers are markedly smaller, since incident electrons easily pass the C$_{20}$ molecules and are predominantly scattered at the C$_{20}$-C$_{20}$ junctions. Moreover, we find both channel currents locally circulating the outermost carbon atoms.

Two-dimensional (2D) materials may have potential applications in thermoelectric devices. In this work, we systematically investigate the thermoelectric properties of orthorhombic group IV-VI monolayers $\mathrm{AB}$ (A=Ge and Sn; B=S and Se) by the first-principles calculations and semiclassical Boltzmann transport theory. The spin-orbit coupling (SOC) is included to investigate their electronic transport, which produces observable effects on power factor, especially for n-type doping. According to calculated $ZT$, the four monolayers exhibit diverse anisotropic thermoelectric properties, although they have similar hinge-like crystal structure. The GeS along zigzag and armchair directions shows the strongest anisotropy, while SnS and SnSe show mostly isotropic efficiency of thermoelectric conversion, which can be understood by the strength of anisotropy of their respective power factor, electronic and lattice thermal conductivities. Calculated results show that $ZT$ for different carriers of n- and p-type has little difference for GeS, SnS and SnSe. It is found that GeSe, SnS and SnSe show better thermoelectric performance compared to GeS in n-type doping, and SnS and SnSe exhibit higher efficiency of thermoelectric conversion in p-type doping. Compared to a lot of 2D materials, orthorhombic group IV-VI monolayers $\mathrm{AB}$ (A=Ge and Sn; B=S and Se) may possess better thermoelectric performance due to higher power factor and lower thermal conductivity. Our work would be beneficial to further experimental study.

We investigate segregation behavior of additive elements M (= Ni, Cr) at the C11b/D8m interface for MoSi2- Mo5Si3 alloys, based on first-principles calculation. We first find energetically stable interface structure with interface energy of 0.08 eV/A^2. Based on the stable interface, segregation energy for additive elements is calcu- lated for individual atomic layer, which is applied to Monte Carlo statistical simulation under grand-canonical ensemble to quantitatively predict interface segregation profile. We find that our simulation successfully capture the characteristics in measured segregation tendency of (i) Similarity in strong segregation at interface both for Ni and Cr compared with bulk composition, and (ii) stronger segregation for Ni than for Cr, which can be mainly attributed to differences in calculated segregation energy. The present results indicate that measured segregated interface for MoSi2-Mo5Si3 alloys can be thermodynamically stable.

For analyzing quantum transport in semiconductor devices, accurate electronic structures are critical for quantitative predictions. Here we report theoretical analysis of electronic structures of all III-V zinc-blende semiconductor compounds. Our calculations are from density functional theory with the semi-local exchange proposed recently [F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009)], within the linear muffin tin orbital scheme. The calculated band gaps and effective masses are compared to experimental data and good quantitative agreement is obtained. Using the theoretical scheme presented here, quantum transport in nanostructures of III-V compounds can be confidently predicted.

Book digitized by Google from the library of Harvard University and uploaded to the Internet Archive by user tpb.

Book digitized by Google from the library of Harvard University and uploaded to the Internet Archive by user tpb.