Anisotropic gap of superconductingCaC6: A first-principles density functional calculation

A typical nitrogen doped spherical SiC nanocrystal with a diameter of 1.2 nm ( Si 43 C 44 H 76) using linear combination atomic orbital (LCAO) in combination with pseudopotential density functional calculation have been studied. Our selected SiC nanocrystal has been modeled taking all the cubic bulk SiC atoms contained within a sphere of a given radius and terminating the surface dangling bonds with hydrogen atoms. We have examined nine possible situations in which nitrogen has a high probability for replacement in the lattice or placed between atoms in the nanocrystal. We have found that the silicone can substitute with a nitrogen atom in each layer as the constructed nanocrystals remain thermodynamically stable. Also the nitrogen atom can be placed between the free atomic spaces as the more thermodynamically stable position of the nitrogen is between the topmost layers. Also the optical absorption and refractive index energy dispersions of the pure and various stable doped SiC nanocrystals were studied.

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A first-principles density-functional calculation of the electronic and vibrational structure of the key melanin monomers

The Journal of Chemical Physics ◽

10.1063/1.1690758 ◽

2004 ◽

Vol 120 (18) ◽

pp. 8608-8615 ◽

Cited By ~ 109

Author(s):

B. J. Powell ◽

T. Baruah ◽

N. Bernstein ◽

K. Brake ◽

Ross H. McKenzie ◽

...

Keyword(s):

First Principles ◽

Density Functional ◽

Vibrational Structure ◽

Density Functional Calculation

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Two-dimensional germanane and germanane ribbons: density functional calculation of structural, electronic, optical and transport properties and the role of defects

RSC Advances ◽

10.1039/c5ra23323b ◽

2016 ◽

Vol 6 (34) ◽

pp. 28298-28307 ◽

Cited By ~ 12

Author(s):

Jun Zhao ◽

Hui Zeng

Keyword(s):

Transport Properties ◽

Green's Function ◽

First Principles ◽

Density Functional ◽

Two Dimensional ◽

First Principles Calculations ◽

Density Functional Calculation ◽

Non Equilibrium Green’S Function ◽

Non Equilibrium

We have performed first principles calculations combined with non-equilibrium Green’s function to study the structural, electronic, optical and transport properties of two-dimensional germanane and germanane ribbons.

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Magnetic and Electronic Properties of CaCu3Cr4O12and CaCu3Cr2Sb2O12by First-Principles Density Functional Calculation

Inorganic Chemistry ◽

10.1021/ic070213q ◽

2007 ◽

Vol 46 (23) ◽

pp. 9575-9583 ◽

Cited By ~ 14

Author(s):

H. P. Xiang ◽

X. J. Liu ◽

E. J. Zhao ◽

J. Meng ◽

Z. J. Wu

Keyword(s):

Electronic Properties ◽

First Principles ◽

Density Functional ◽

Density Functional Calculation

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STRUCTURAL PHASE TRANSITION INDUCED BY PRESSURE IN THE ORDERED ALLOY FeRh

International Journal of Modern Physics B ◽

10.1142/s0217979205032164 ◽

2005 ◽

Vol 19 (21) ◽

pp. 3389-3395 ◽

Cited By ~ 5

Author(s):

M. RAJAGOPALAN

Keyword(s):

Phase Transition ◽

Structural Phase Transition ◽

First Principles ◽

Density Functional ◽

Structural Phase ◽

Ferromagnetic State ◽

Ambient Conditions ◽

Density Functional Calculation ◽

Antiferromagnetic Ground State ◽

The One

First-principles density functional calculation of the total energy as a function of volume has been performed by the TB-LMTO approach for the ordered alloy FeRh in the anti-ferromagnetic state. We find that FeRh undergoes a structural phase transition from NaCl -type to tetragonal-type structure around 20.3 GPa which is in best agreement with the recent experimental observation. The calculations show that the energy of the antiferromagnetic ground state is lower than the one for the ferromagnetic state at ambient conditions.

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