First Principles Calculations of NMR Parameters in Biocompatible Materials Science: The Case Study of Calcium Phosphates, β- and γ-Ca(PO3)2. Combination with MAS-J Experiments

2007 ◽  
Vol 19 (26) ◽  
pp. 6367-6369 ◽  
Author(s):  
Frédérique Pourpoint ◽  
Adi Kolassiba ◽  
Christel Gervais ◽  
Thierry Azaïs ◽  
Laure Bonhomme-Coury ◽  
...  
Keyword(s):  
First Principles ◽  
Materials Science ◽  
Calcium Phosphates ◽  
Biocompatible Materials ◽  
First Principles Calculations ◽  
Nmr Parameters

scholarly journals Using first-principles calculations to screen for fragile magnetism: Case study of LaCrGe3 and LaCrSb3

2018 ◽  
Vol 97 (18) ◽  
Author(s):  
Manh Cuong Nguyen ◽  
Valentin Taufour ◽  
Sergey L. Bud'ko ◽  
Paul C. Canfield ◽  
Vladimir P. Antropov ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations

scholarly journals Ab Initio Study of the Electronic, Vibrational, and Mechanical Properties of the Magnesium Diboride Monolayer

2019 ◽  
Vol 4 (2) ◽  
pp. 37 ◽  
Author(s):  
Jelena Pešić ◽  
Igor Popov ◽  
Andrijana Šolajić ◽  
Vladimir Damljanović ◽  
Kurt Hingerl ◽  
...  
Keyword(s):  
Ab Initio ◽  
First Principles ◽  
Materials Science ◽  
Magnesium Diboride ◽  
Poisson Ratio ◽  
Single Layer ◽  
First Principles Calculations ◽  
Significant Interest ◽  
Science Community ◽  
Fundamental Research

Magnesium diboride gained significant interest in the materials science community after the discovery of its superconductivity, with an unusually high critical temperature of 39 K. Many aspects of the electronic properties and superconductivity of bulk MgB 2 and thin sheets of MgB 2 have been determined; however, a single layer of MgB 2 has not yet been fully theoretically investigated. Here, we present a detailed study of the structural, electronic, vibrational, and elastic properties of monolayer MgB 2 , based on ab initio methods. First-principles calculations reveal the importance of reduction of dimensionality on the properties of MgB 2 and thoroughly describe the properties of this novel 2D material. The presence of a negative Poisson ratio, higher density of states at the Fermi level, and a good dynamic stability under strain make the MgB 2 monolayer a prominent material, both for fundamental research and application studies.

Calcium Phosphates and Hydroxyapatite: Solid-State NMR Experiments and First-Principles Calculations

2007 ◽  
Vol 32 (4) ◽  
pp. 435-457 ◽  
Author(s):  
F. Pourpoint ◽  
C. Gervais ◽  
L. Bonhomme-Coury ◽  
T. Azaïs ◽  
C. Coelho ◽  
...  
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Nmr ◽  
Calcium Phosphates ◽  
First Principles Calculations

scholarly journals ZenGen, a tool to generate ordered configurations for systematic first-principles calculations: The Cr–Mo–Ni–Re system as a case study

Calphad ◽  
2015 ◽  
Vol 51 ◽  
pp. 233-240 ◽  
Author(s):  
J.-C. Crivello ◽  
R. Souques ◽  
A. Breidi ◽  
N. Bourgeois ◽  
J.-M. Joubert
Keyword(s):  
First Principles ◽  
First Principles Calculations
Sign in / Sign up

Export Citation Format

Share Document