Fullerene Dimers: Cohesive Energy, Electronic Structure, and Vibrational Modes

1995 ◽  
Vol 74 (12) ◽  
pp. 2319-2322 ◽  
Author(s):  
Mark R. Pederson ◽  
Andrew A. Quong
Keyword(s):  
Electronic Structure ◽  
Cohesive Energy ◽  
Vibrational Modes ◽  
Fullerene Dimers

The Electronic Structure and Cohesive Energy of HfO2, ZrO2, TiO2, and SnO2 Crystals

1990 ◽  
Vol 160 (2) ◽  
pp. 517-527 ◽  
Author(s):  
N. I. Medvedeva ◽  
V. P. Zhukov ◽  
M. Ya. Khodos ◽  
V. A. Gubanov
Keyword(s):  
Electronic Structure ◽  
Cohesive Energy

scholarly journals Correlations of Equilibrium Properties and Electronic Structure of Pure Metals

Materials ◽  
2019 ◽  
Vol 12 (18) ◽  
pp. 2932
Author(s):  
Jianhong Dai ◽  
Dongye He ◽  
Yan Song
Keyword(s):  
Electronic Structure ◽  
Transition Metals ◽  
Bulk Modulus ◽  
Critical Point ◽  
First Principles ◽  
Cohesive Energy ◽  
First Principles Calculations ◽  
Structure Parameter ◽  
Valence Transition ◽  
Pure Metals

First principles calculations were carried out to study the equilibrium properties of metals, including the electrons at bonding critical point; ebcp; cohesive energy; Ecoh; bulk modulus; B; and, atomic volume; V. 44 pure metals, including the s valence (alkali), p valence (groups III to V), and d valence (transition) metals were selected. In the present work, the electronic structure parameter ebcp has been considered to be a bridge connecting with the equilibrium properties of metals, and relationships between ebcp and equilibrium properties (V; Ecoh; and B) are established. It is easy to estimate the equilibrium properties (Ecoh; V, and B) of pure metals through proposed formulas. The relationships that were derived in the present work might provide a method to study the intrinsic mechanisms of the equilibrium properties of alloys and to develop new alloys.

Electronic Structure Calculations of Defect C60 with One or Two Vacancies

1994 ◽  
Vol 359 ◽  
Author(s):  
J.L. MorÁn-lÓpez ◽  
J. Dorantes-DÁvila ◽  
J.M. Cabrera-Trujillo
Keyword(s):  
Electronic Structure ◽  
Partial Pressure ◽  
Carbon Isotopes ◽  
Cohesive Energy ◽  
Electronic Structure Calculations ◽  
Total Production ◽  
Hartree Fock ◽  
Local Charge ◽  
Internal Cavities ◽  
Structure Calculations

ABSTRACTThe electronic properties of defect C60 with one or two vacancies, are calculated by using a Hubbard-like Hamiltonian for sp-electrons in the unrestricted Hartree-Fock approximation. Results are given for the cohesive energy and local charge distribution of the different non-equivalent sites. These results might support a possible mechanism to encapsulate atoms in the internal cavities of C60. This mechanism involves the production of C60 molecules with two carbon isotopes AC and BC (A, B = 12,13,14). The molecules AC59BC1 and AC58BC2 are separated from the total production and collected in a chamber under partial pressure of the element to be inserted.

Electronic Structure of Gadolinium and Dysprosium Using Compton Scattering Technique

2006 ◽  
Vol 61 (5-6) ◽  
pp. 299-305
Author(s):  
Shabha Khera ◽  
Narayan Lal Heda ◽  
Sonal Mathur ◽  
Babu Lal Ahuja
Keyword(s):  
Electronic Structure ◽  
Compton Scattering ◽  
Gamma Rays ◽  
Free Electron ◽  
Cohesive Energy ◽  
Electron Model ◽  
Free Electron Model ◽  
Scattering Technique ◽  
Derivatives Of

In this paper we present the first ever measured Compton profiles of polycrystalline gadolinium and dysprosium using 661.65 keV gamma-rays. The Compton data are compared with renormalized-freeatom (RFA) and free-electron model profiles. In both cases the RFA model (with e− - e− correlation) gives a better agreement with the experiment. The hybridization effects of s-, p-, d-, and f-electrons are discussed, using the first derivatives of the Compton profiles. We also report the cohesive energy of both samples, computed from the RFA calculations. - PACS numbers: 13.60.F, 71.15.Nc, 78.70. -g, 78.70.Ck

A Tight Binding Monte Carlo Simulation Approach to the Cohesive Energy of Amorphous Metallic Alloys

1988 ◽  
Vol 141 ◽  
Author(s):  
Frederic Lançon ◽  
Luc Billard ◽  
Alain Pasturel
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Electronic Structure ◽  
Atomic Structure ◽  
Cohesive Energy ◽  
Tight Binding ◽  
Metallic Alloys ◽  
Simulation Approach ◽  
Cluster Approximation ◽  
Amorphous Metallic Alloys

AbstractWe present microscopic calculations of the cohesive energy of amorphous metallic alloys. Our method is based on a tight-binding and Monte Carlo simulation approaches to calculate the equilibrium atomic structure. The same model tight-binding Hamiltonian is then used to calculate electronic structure and energy using a Bethe-Cluster approximation.

Vibrational modes and electronic structure of Sr[sub 2]GdTaO[sub 6]

2013 ◽  
Author(s):  
Binita Ghosh ◽  
Sadhan Chanda ◽  
Anup Pradhan Sakhya ◽  
T. P. Sinha
Keyword(s):  
Electronic Structure ◽  
Vibrational Modes

ELECTRONIC STRUCTURE AND GROUND STATE PROPERTIES OF NON-MAGNETIC NiPt SYSTEMS

2003 ◽  
Vol 17 (25) ◽  
pp. 4447-4456 ◽  
Author(s):  
DURGA PAUDYAL ◽  
ABHIJIT MOOKERJEE
Keyword(s):  
Electronic Structure ◽  
Density Of States ◽  
Ground State ◽  
Cohesive Energy ◽  
Formation Energy ◽  
Relativistic Correction ◽  
Orbital Method ◽  
High Concentration ◽  
Charge Neutrality ◽  
Ground State Properties

We have studied the electronic properties like density of states and band structures and also the ground state properties like formation energy, cohesive energy, bulk modulus and structural energy of NiPt system using the linearized muffin-tin orbital method introduced by Andersen.1,2 In an earlier communication we had argued that both charge neutrality and scalar relativistic corrections are very important for the high concentration of Pt alloys. The calculations here, were, therefore, carried out with charge neutrality as well as with and without scalar relativistic correction for comparison.

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