Site occupancy and luminescence of Ce3+-doped NaK2Li[Li3SiO4]4: A first-principles study

2022 ◽  
Vol 123 ◽  
pp. 111935
Author(s):  
Jiajia Cai ◽  
Bibo Lou ◽  
Caizhang Wu ◽  
Chong-Geng Ma
Keyword(s):  
First Principles ◽  
Site Occupancy ◽  
First Principles Study

Mechanisms of bismuth-activated near-infrared photoluminescence - a first-principles study on the MXCl3 series

2021 ◽  
Author(s):  
Qiaoling Chen ◽  
Weiguo Jing ◽  
Yau-Yuen Yeung ◽  
Min Yin ◽  
Chang-Kui Duan
Keyword(s):  
First Principles ◽  
Valence State ◽  
Near Infrared ◽  
Site Occupancy ◽  
First Principles Calculations ◽  
First Principles Study

Bismuth dopants have attracted intensive studies experimentally for their extremely broad nearinfrared luminescence. Here we performed first-principles calculations to investigate the site occupancy and valence state by taking the condition...

Site occupancy of chromium in the γ′-Ni3Al phase of nickel-based superalloys: a combined 3D atom probe and first-principles study

2012 ◽  
Vol 92 (9) ◽  
pp. 495-506 ◽  
Author(s):  
M. Chaudhari ◽  
A. Singh ◽  
P. Gopal ◽  
S. Nag ◽  
G.B. Viswanathan ◽  
...  
Keyword(s):  
First Principles ◽  
Site Occupancy ◽  
Atom Probe ◽  
First Principles Study ◽  
Ni3al Phase

A-site occupancy in the lead-free (Bi1/2Na1/2TiO3)0.94–(BaTiO3)0.06 piezoceramic: Combining first-principles study and TEM

2010 ◽  
Vol 107 (11) ◽  
pp. 114113 ◽  
Author(s):  
Jens Kling ◽  
Silke Hayn ◽  
Ljubomira A. Schmitt ◽  
Melanie Gröting ◽  
Hans-Joachim Kleebe ◽  
...  
Keyword(s):  
First Principles ◽  
Site Occupancy ◽  
Lead Free ◽  
First Principles Study ◽  
A Site

scholarly journals Electronic Structure and Site Occupancy of Lanthanide-Doped (Sr, Ca)3(Y, Lu)2Ge3O12 Garnets: A Spectroscopic and First-Principles Study

2016 ◽  
Vol 120 (50) ◽  
pp. 28743-28752 ◽  
Author(s):  
Hongde Luo ◽  
Lixin Ning ◽  
Yuanyuan Dong ◽  
Adrie J. J. Bos ◽  
Pieter Dorenbos
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Site Occupancy ◽  
First Principles Study

scholarly journals Site occupancy of transition elements in C15 NbCr2 laves phase: A first-principles study

2017 ◽  
Vol 53 (1) ◽  
pp. 13-18 ◽  
Author(s):  
Q. Long ◽  
J. Wang ◽  
Y. Du ◽  
X. Nie ◽  
Z. Jin
Keyword(s):  
First Principles ◽  
Site Occupancy ◽  
Laves Phase ◽  
Site Preference ◽  
First Principles Calculations ◽  
Transition Elements ◽  
First Principles Study ◽  
Weak Site ◽  
Occupancy Behavior

Using first-principles calculations, site occupancy behaviors of transition elements in C15 NbCr2 Laves phase are systematically investigated. Elements Y, Sc, Zr, Hf, Cd, Ta, Ti and Ag prefer to occupy the Nb site, and elements Zn, Pt, Re, Tc, Ir, V, Os, Rh, Ru, Ni, Co, Mn, Fe and Cu favor to occupy the Cr site; whereas elements Mo, W, Pd and Au have weak site preference for Cr or Nb site. The present calculations agree well with the available experimental and previously calculated results. It was found that the site occupancy behavior of transition elements in NbCr2 is mainly affected by the radii of transition elements. The present calculations also propose the correlation between the site preference energy and radii of transition elements.

Sign in / Sign up

Export Citation Format

Share Document