[PDF] Top 20 Introduction to band structure calculations using the LAPW method
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Introduction to band structure calculations using the LAPW method
... single-electron states. Apart from this, ap- proximations must be made also in the ground state calculations for describing ex- change and correlation effects. In spite of this, the interpretation of the KS states ... See full document
5
Comparison of Functionals for Metal Hexaboride Band Structure Calculations
... model calculations with the metal option selected in CASTEP ...while using the SCF electronic minimizer setup, the outcome is similar to selection of a metal due to the introduction of electron ... See full document
17
Ab Initio Computations of Electronic, Transport, and Structural Properties of zinc blende Beryllium Selenide (zb BeSe)
... calculated band gap value of ...pseudopotential method was employed by Srivastava et al. [11]. They obtained a band gap of ...a band gap of ...(FP-LAPW) method, Hassan and ... See full document
15
Theoretical Studies of Positron Annihilation in Aluminum Bismuth Alloy
... electron-structure calculations, it has also been used for positrons states in bulk metals in order to determine the momentum distribution of the annihilating positron-electron pairs ...those ... See full document
6
Benea, Diana Ancuta (2004): Theoretical description of magnetic Compton scattering and magnetic properties of Cr-chalcogenide compounds. Dissertation, LMU München: Fakultät für Chemie und Pharmazie
... LMTO method for the description of the one-dimensional momentum densities of Gd showed very similar profile shapes for the LMTO-LSDA and LMTO-GGA ...(FLAPW) method on the basis of ...their ... See full document
182
Study of electronic and optical properties of lead telluride (PbTe) by using FP-LAPW method
... report calculations of the energy bands, density of states and optical pro perties o f PbTe using FP-LAPW ...valence band (HVB) and lowest lying conduc- tion band (LCB) are responsible ... See full document
5
Structural, electronic and optical properties of HGS under pressure using FP LAPW method
... cinnabar structure under ambient conditions, to rocksalt structure under high pressures has been studied in theories and experiments ...electronic band structure and the phonon dispersion ... See full document
7
Effect of spin-orbit interaction on the band structures of d-band metals
... electronic structure calculations of d -band metals like W and Cr using a self- consistent, full-potential linearized augmented plane wave (FP-LAPW) ...our calculations and the ... See full document
7
Investigation of the Optical Properties of Lanthanum Oxide, Using Density Functional Theory and LSDA and WC Approximations
... crystal structure of lanthanum oxide composition in the hexagonal phase was done by FP-LAPW method within the framework of density functional theory using WIEN2k code [6, ...these ... See full document
6
DOS and band structures calculations of transition metals (W and Nb) using FP-LAPW method
... electronic band calcula- tions were carried out for W and Nb, using full potential linearized augmented plane wave method (FP-LAPW) as implemented in the WIEN2k ...treated using the ... See full document
5
Band structure calculations of Si–Ge–Sn alloys: achieving direct band gap materials
... For band structure calculation of SiGeSn alloys we use the charge self-consistent pseudopotential Xα ...Xα method is able to reproduce the electronic structure ...the band gaps, or ... See full document
15
Calculations Of Dos And Electronic Structure In Bi2S3 And Bi2Se3 By Using Fp-Lapw Method
... (FP-LAPW) method with Generalized Gradient Approximation ...and band structures show semiconducting behavior of Bi₂S₃ and Bi₂Se₃ with a narrow indirect energy band gap of ... See full document
5
Structural, electronic and optical properties of defect chalcopyrite CdGa2S4 and HgGa2S4 compounds by first principles
... electronic band gap disagreement among different ...advance calculations using the all electron full- potential linearized augmented plane wave plus local orbital method (FP- LAPW+lo) ... See full document
9
STUDY OF STRUCTURAL, ELASTIC, MECHANICAL AND THERMAL BEHAVIOR OF LUPT 3COMPOUND: A FP-LAPW STUDY
... by using FP-LAPW method based on density functional theory as the exchange correlation ...calculated using the approach, the energy-strain ...The band structure and densities of ... See full document
9
Theoretical investigation of electronic and optical properties of zinc blende structure of beryllium sulphide, BeS
... blende structure of BeS is presented by applying the full-potential linearized augmented plane wave (FP-LAPW) method within density- functional theory (DFT) as implemented in WIEN2k ...optical ... See full document
5
Material selection for Spin Transfer Torque Magnetic Random Access Memories: a High Throughput approach
... Complex Band Structure (CBS) theory are built around the SIESTA ...DFT calculations performed in the thesis, are carried out in an high-throughput ...DFT calculations is ... See full document
152
What we can learn from magnetic Compton scattering : application to the determination of spin polarization
... Electronic structure calculations are particularly useful for the interpretation of magnetic Compton ...initio calculations: there is a distinct discrepancy at low momentum, where the theoretical ... See full document
7
First Principles Study of Structural and Electronic Properties of OxS1 xZn Ternary Alloy
... the band structure study the effective masses of electrons and holes, which are important for the excitonic ...holes using both LDA and GGA schemes are mentioned in Table ... See full document
7
Dispersion Corrected Density Functional Theory Investigations of Structural and Electronic Properties of Bulk MoS2: Effect of Uniaxial Strain
... eV) using LDA (GGA) functionals, which is in good agreement with the available theoretical data of ...ev) using the same LDA-PAW (GGA) fun- tionals [30, ...DFT-D2 calculations for the band gap ... See full document
8
Electronic Properties of a New All Inorganic Perovskite TlPbI3 Simulated by the First Principles
... According to the molecular orbital theory [25], the cor- responding to the bond or anti-bond orbitals are formed by the more gentle part of the band curve. As shown in Figs. 1 and 2, if the peak of DOS curve is ... See full document
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