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

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 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

Novel Graphene-like Co2VAl (111): Case Study on Magnetoelectronic and Optical Properties by First-Principles Calculations

2017 ◽  
Vol 121 (7) ◽  
pp. 3978-3986 ◽  
Author(s):  
Arash Boochani ◽  
Bromand Nowrozi ◽  
Jabbar Khodadadi ◽  
Shahram Solaymani ◽  
Saeid Jalali-Asadabadi
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
First Principles Calculations

Chemical substitution assisted ion sensing with organic molecules: a case study of naphthalene

RSC Advances ◽  
2016 ◽  
Vol 6 (8) ◽  
pp. 6191-6195
Author(s):  
Wei-Jie Min ◽  
Hua Hao ◽  
Xian-Long Wang ◽  
Xiao-Hong Zheng ◽  
Zhi Zeng
Keyword(s):  
First Principles ◽  
Organic Molecules ◽  
First Principles Calculations ◽  
Good System ◽  
Chemical Substitution ◽  
Ion Sensing ◽  
Naphthalene Molecule

Using first-principles calculations, we predict that a naphthalene molecule with N substitutions for the –CH groups is a good system for H+ sensing.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

To Bend or Not to Bend, the Dilemma of Multiple Bonds

2019 ◽  
Author(s):  
Michele Pizzocchero ◽  
Matteo Bonfanti ◽  
Rocco Martinazzo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Main Group ◽  
First Principles Calculations ◽  
Group 14 ◽  
Multiple Bonds ◽  
Main Group Elements ◽  
Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

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