BAND-STRUCTURE CALCULATIONS
Comparison of Functionals for Metal Hexaboride Band Structure Calculations
... For calculations that utilized full geometry optimization, an estimate of the physical accuracy of these first- principles calculations is ...For calculations, which do not include optimization of ...
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Band structure calculations of Si–Ge–Sn alloys: achieving direct band gap materials
... Recent years have witnessed a widespread use of optoelectronic devices. This technology relies on direct band gap III-V materials like GaAs, which is expensive and highly toxic. An interesting alternative would be ...
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Introduction to band structure calculations using the LAPW method
... The linearised augmented plane wave (LAPW) method is based on the density func- tional theory for the treatment of exchange and correlation and uses, e.g. the local spin density approximation (LSDA). Like most ...
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An efficient finite difference time domain algorithm for band structure calculations of Phononic crystal
... Three square arrangements, i.e., steel cylinders in water, circular vacuum holes in an aluminum matrix and steel cylinders in an epoxy host are considered. Band structures of elastic waves that propagate ...
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Optical properties and electronic structures of the intermetallic compounds AuGa2 and PtGa2
... broad structure in the range ...relativistic band-structure calculations using the linear augmented-plane-wave ...the band calculations and the ellipsometry results in the ...
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SRM-Project-Book-Template-Maths.doc
... the band structure of rGO does not show much variation with pressure up to 21GPa which proclaims that rGO has high structural stability at high ...the band structure calculations at ...
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Complex spectral evolution in a BCS superconductor, ZrB12
... the band structure calculations captures the features in the electronic structure well in the weakly correlated systems as also found in the present case sug- gesting possibility of such ...
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Dispersion Corrected Density Functional Theory Investigations of Structural and Electronic Properties of Bulk MoS2: Effect of Uniaxial Strain
... energy band gap are relatively flat, as expected from the d character of the electron states at these ener- ...DFT-D2 band structure calculations show that the bulk MoS 2 has an indirect ...
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Dirac surface states and nature of superconductivity in noncentrosymmetric BiPd
... with band structure calculations ...two-dimensional band with Rashba-like spin splitting, the width of the peak in the density of states, here 24 mV, is an estimate for the spin–orbit ...
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Ellipsometric studies of magnetic phase transitions of Fe Rh alloys
... the band structure of Fe-Rh is not drastically affected as the antiferromagnetic-ferromagnetic phase transition occurs and is less affected than band-structure calculations ...
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Hydrogen storage on platinum decorated graphene: A first-principles study
... small band gap of 1.10eV has been noticed in band structure calculations of Pt-added graphene over the zero band gap pure graphene, which causes the breaking of symmetry of the ...
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Key Role of Hybridization between Actinide 5f and Oxygen 2p Orbitals for Electronic Structure of Actinide Dioxides
... the band-structure calculations for actinide dioxides by a relativistic linear augmented-plane-wave method with the exchange-correlation potential in a local density approximation ...tronic ...
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Analysis of energy gap opening in graphene oxide
... Calculations are performed using a rectangular unit cell containing 8 C atoms and 4 O atoms. The geometry is relaxed and structural parameters calculated using the PBE functional [17]. The relaxed geometry is then ...
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Topological states in A15 superconductors
... A15 structure are prototypical type-II s-wave superconductors which have generated considerable interest in early superconducting material ...electronic structure remains unnoticed so far. Here, using ...
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Theoretical Studies of Positron Annihilation in Aluminum Bismuth Alloy
... Abstract: Electron and positron charge densities are calculated as a function of position in the unit cell for Aluminum Bismuth binary compound. Wave functions are derived from pseudopotential band ...
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Optical Functions, Band Structure and Effective Masses of Electrons and Holes in InGaTe2
... n E begins with the value n ( ) 0 = 3.6 and reaches maximum at energy 3.15 eV (3.62) and a pronounced minimum at the energy 2,61 eV (2.87) and one more minimum at the energy 8.35 eV (0.17) and further growth of n E ( ) ...
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Absorptivity of Single Crystal Yttrium at 4 2 K
... The observed structures in the absorptivity were interpreted on the basis of band calculations for Sc, Re, and Gd and qualitative agreement was found between the band structures and the [r] ...
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Material selection for Spin Transfer Torque Magnetic Random Access Memories: a High Throughput approach
... when, for the first time, the idea that the spin state of electrons may influence their mo- bility was postulated [7]. Decisive was in the 1980s the advent of deposition techniques, such as molecular beam epitaxy, that ...
152
Electronic Properties of Mo(1﹣x)W(x)S2 Ni Grown over Graphene
... the band bellow the Fermi level, due to its semiconductor ...each structure under investigation, a projected DOS was calculated for the atoms that form such structure like the structures provided on ...
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Electronic Properties of a New All Inorganic Perovskite TlPbI3 Simulated by the First Principles
... all-inorganic structure is a primary focus [13]. For solar cells, an appropriate band gap will give a satisfactory ...the band gap should be narrow enough to absorb a broad solar spectrum from near ...
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