Superconducting properties of Mo3Os, Mo3Pt, Mo3Ir from first principle calculations

2014 ◽  
Vol 28 (30) ◽  
pp. 1450233 ◽  
Author(s):  
G. Subhashree ◽  
S. Sankar ◽  
R. Krithiga
Keyword(s):  
Band Structure ◽  
Electronic Band Structure ◽  
Tight Binding ◽  
Lattice Parameter ◽  
Orbital Method ◽  
First Principle ◽  
Superconducting Transition ◽  
Superconducting Properties ◽  
Electronic Band ◽  
First Principle Calculations

Self-consistent first principle calculations were carried out to investigate the structural, electronic, thermal and superconducting properties of Mo 3 X ( X = Os , Ir , Pt ) compounds of A15 phase that are studied by using the tight-binding linear muffin-tin orbital method. The E and k convergence have been checked to analyze the ground state properties. The band structure and DOS histograms are plotted from the calculated equilibrium lattice parameter. The bulk modulus (B B ), Debye temperature (θ D ), density of states (N(E F )), electron–phonon coupling constant (λ), superconducting transition temperature (Tc) and electronic specific heat coefficient (γ) have been calculated from the electronic band structure results. The calculated values have been compared with the available experimental results of literature.

Electronic, Thermal, and Superconducting Properties of Metal Nitrides (MN) and Metal Carbides (MC) (M=V, Nb, Ta) Compounds by First Principles Studies

2015 ◽  
Vol 70 (9) ◽  
pp. 721-728
Author(s):  
G. Subhashree ◽  
S. Sankar ◽  
R. Krithiga
Keyword(s):  
Band Structure ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Local Density ◽  
Orbital Method ◽  
Superconducting Transition ◽  
Superconducting Properties ◽  
Transition Elements ◽  
Electronic Density ◽  
Electronic Band

AbstractStructural, electronic, and superconducting properties of carbides and nitrides of vanadium (V), niobium (Nb), and tantalum (Ta) (group V transition elements) have been studied by computing their electronic band structure characteristics. The electronic band structure calculations have been carried out based on the density functional theory (DFT) within the local density approximation (LDA) by using the tight binding linear muffin tin orbital method. The NaCl-type cubic structures of MN and MC (M=V, Nb, Ta) compounds have been confirmed from the electronic total energy minimum of these compounds. The ground state properties, such as equilibrium lattice constant (a0), bulk modulus (B), and Wigner–Seitz radius (S0) are determined and compared with available data. The electronic density of states reveals the metallic nature of the chosen materials. The electronic specific heat coefficient, Debye temperature, and superconducting transition temperature obtained from the band structure results are found to agree well with the earlier reported literature.

Electronic band structure of silver low-index surfaces: a tight-binding study

2020 ◽  
Vol 98 (5) ◽  
pp. 488-496
Author(s):  
H.J. Herrera-Suárez ◽  
A. Rubio-Ponce ◽  
D. Olguín
Keyword(s):  
Band Structure ◽  
Density Of States ◽  
Electronic Band Structure ◽  
Local Density ◽  
Tight Binding ◽  
Theoretical Data ◽  
Binding Study ◽  
Local Density Of States ◽  
Electronic Band ◽  
Tight Binding Method

We studied the electronic band structure and corresponding local density of states of low-index fcc Ag surfaces (100), (110), and (111) by using the empirical tight-binding method in the framework of the Surface Green’s Function Matching formalism. The energy values for different surface and resonance states are reported and a comparison with the available experimental and theoretical data is also done.

scholarly journals Electronic band structure and superconducting properties of SnAs

2019 ◽  
Vol 100 (18) ◽  
Author(s):  
P. I. Bezotosnyi ◽  
K. A. Dmitrieva ◽  
A. V. Sadakov ◽  
K. S. Pervakov ◽  
A. V. Muratov ◽  
...  
Keyword(s):  
Band Structure ◽  
Electronic Band Structure ◽  
Superconducting Properties ◽  
Electronic Band

PRESSURE-INDUCED ELECTRONIC PHASE TRANSITIONS AND SUPERCONDUCTIVITY IN TITANIUM

2009 ◽  
Vol 23 (05) ◽  
pp. 723-741 ◽  
Author(s):  
K. IYAKUTTI ◽  
C. NIRMALA LOUIS ◽  
S. ANURATHA ◽  
S. MAHALAKSHMI
Keyword(s):  
High Pressure ◽  
Band Structure ◽  
Fermi Surface ◽  
High Pressures ◽  
Ambient Pressure ◽  
Structural Phase ◽  
Normal Pressure ◽  
Orbital Method ◽  
Superconducting Transition ◽  
Electronic Band

The electronic band structure, density of states, structural phase transition, superconducting transition and Fermi surface cross section of titanium ( Ti ) under normal and high pressures are reported. The high pressure band structure exhibits significant deviations from the normal pressure band structure due to s → d transition. On the basis of band structure and total energy results obtained using tight-binding linear muffin-tin orbital method (TB LMTO), we predict a phase transformation sequence of α( hcp ) → ω (hexagonal) → γ (distorted hcp) → β (bcc) in titanium under pressure. From our analysis, we predict a δ (distorted bcc) phase which is not stable at any high pressures. At ambient pressure, the superconducting transition occurs at 0.354 K. When the pressure is increased, it is predicted that, Tc increases at a rate of 3.123 K/Mbar in hcp–Ti . On further increase of pressure, Tc begins to decrease at a rate of 1.464 K/Mbar. The highest value of Tc(P) estimated is 5.043 K for hcp–Ti , 4.538 K for ω– Ti and 4.85 K for bcc – Ti . From this, it is inferred that the maximum value of Tc(P) is rather insensitive to the crystal structure of Ti . The nonlinearities in Tc(P) is explained by considering the destruction and creation of new parts of Fermi surface at high pressure. At normal pressure, the hardness of Ti is in the following order: ω- Ti > hcp - Ti > bcc- Ti > γ- Ti .

ADSORPTION OF HYDROGEN AND OXYGEN ON SINGLE AND DOUBLE LAYER STEPPED SI(100) SURFACES

2001 ◽  
Vol 15 (16) ◽  
pp. 2261-2274
Author(s):  
SAED A. SALMAN ◽  
ŞENAY KATIRCIOĞLU ◽  
ŞAKIR ERKOÇ
Keyword(s):  
Band Structure ◽  
Double Layer ◽  
Electronic Band Structure ◽  
Tight Binding ◽  
Electronic Band ◽  
Adsorption Sites ◽  
Initial Stage ◽  
Adsorption Of Hydrogen ◽  
Oxygen Atoms

We have investigated the electronic band structure of hydrogen and oxygen adsorbed single and double layer stepped Si(100) surfaces by Empirical Tight Binding (ETB) method. The total electronic energies of the H,O-SA, DA, DB type stepped Si(100) systems are calculated with limited number of hydrogen and oxygen atoms separately to find out the most probable adsorption sites of the adatoms in the initial stage of hydrogenation and oxidation.

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