scholarly journals First-principles study on variation of lattice parameters of mullite Al4+2xSi2-2xO10-x (x = 0.125, 0.250, 0.375)

2010 ◽  
Vol 95 (11-12) ◽  
pp. 1617-1623 ◽  
Author(s):  
C.-S. Chen ◽  
C.-C. Chou ◽  
S.-W. Chang ◽  
R. X. Fischer ◽  
H. Schneider
Keyword(s):  
First Principles ◽  
Lattice Parameters ◽  
First Principles Study

On the origin of non-monotonic variation of the lattice parameters of LiNi1/3Co1/3Mn1/3O2 with lithiation/delithiation: a first-principles study

2020 ◽  
Vol 8 (27) ◽  
pp. 13832-13841
Author(s):  
Liang-Yin Kuo ◽  
Olivier Guillon ◽  
Payam Kaghazchi
Keyword(s):  
Dft Calculations ◽  
First Principles ◽  
Lattice Parameters ◽  
Coulomb Energy ◽  
First Principles Study

The non-monotonic variation of the lattice parameters of LixNi1/3Co1/3Mn1/3O2 during delithiation/lithiation is simulated and explained by using an approach combining an extensive set of Coulomb energy and DFT calculations.

scholarly journals Electronic, magnetic and optical properties of MnPX3 (X = S, Se) monolayers with and without chalcogen defects: a first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 851-864 ◽  
Author(s):  
Juntao Yang ◽  
Yong Zhou ◽  
Qilin Guo ◽  
Yuriy Dedkov ◽  
Elena Voloshina
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Relative Energy ◽  
Lattice Parameters ◽  
First Principles Study ◽  
Magnetic States

Relative energy values (ΔE, in eV) as well as lattice parameters (in Å) for 3D MnPX3 (X = S, Se) in different magnetic states obtained with PBE + U + D2.

Strain tuned high thermal conductivity in boron phosphide at nanometer length scales – a first-principles study

2020 ◽  
Vol 22 (36) ◽  
pp. 20914-20921 ◽  
Author(s):  
Rajmohan Muthaiah ◽  
Jivtesh Garg
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
High Thermal Conductivity ◽  
Biaxial Strain ◽  
Length Scales ◽  
First Principles Study ◽  
Boron Phosphide

We report novel pathways to significantly enhance the thermal conductivity at nanometer length scales in boron phosphide through biaxial strain.

First-principles study of two-dimensional bilayer GaN: structure, electronic properties and temperature effect

2019 ◽  
Vol 58 (SC) ◽  
pp. SCCB35 ◽  
Author(s):  
Tomoe Yayama ◽  
Anh Khoa Augustin Lu ◽  
Tetsuya Morishita ◽  
Takeshi Nakanishi
Keyword(s):  
Temperature Effect ◽  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Study
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