scholarly journals First-principles study on the electronic, optical and thermodynamic properties of ABO3 (A = La,Sr, B = Fe,Co) perovskites

RSC Advances ◽  
2017 ◽  
Vol 7 (62) ◽  
pp. 38798-38804 ◽  
Author(s):  
Ting Jia ◽  
Zhi Zeng ◽  
H. Q. Lin ◽  
Yuhua Duan ◽  
Paul Ohodnicki
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
First Principles Study

The electronic, optical and thermodynamic properties of ABO3 (A = La,Sr, B = Fe,Co) perovskites are investigated using first-principles calculations.

scholarly journals First-principles study on structural, electronic, vibrational and thermodynamic properties of Sr10(PO4)6X2(X = F, Cl, Br)

RSC Advances ◽  
2017 ◽  
Vol 7 (48) ◽  
pp. 30310-30319 ◽  
Author(s):  
Zhihong Yuan ◽  
Tao Gao ◽  
Yuanlei Zheng ◽  
Shenggui Ma ◽  
Mingli Yang ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Structural Stability ◽  
Theoretical Investigation ◽  
First Principles ◽  
First Principles Calculations ◽  
First Principles Study

A theoretical investigation on the structural stability, electronic, vibrational, and thermodynamic properties of the strontium apatites Sr10(PO4)6X2(X = F, Cl, Br) is systematically conducted by the first-principles calculations.

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

scholarly journals First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd2MgGe2 and Gd2MgGe2 intermetallic compounds

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
S. Menouer ◽  
O. Miloud Abid ◽  
A. Benzair ◽  
A. Yakoubi ◽  
H. Khachai ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermodynamic Properties ◽  
Ground State ◽  
First Principles ◽  
Essential Role ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Rare Earth Compounds ◽  
First Principles Calculations ◽  
Antiferromagnetic Ground State

AbstractIn recent years the intermetallic ternary RE2MgGe2 (RE = rare earth) compounds attract interest in a variety of technological areas. We therefore investigate in the present work the structural, electronic, magnetic, and thermodynamic properties of Nd2MgGe2 and Gd2MgGe2. Spin–orbit coupling is found to play an essential role in realizing the antiferromagnetic ground state observed in experiments. Both materials show metallicity and application of a Debye-Slater model demonstrates low thermal conductivity and little effects of the RE atom on the thermodynamic behavior.

A first-principles study of the vibrational and thermodynamic properties of GaBixAs1-x alloys

2021 ◽  
Author(s):  
Yan Hong Shen ◽  
You Yu ◽  
Xiang Gang Kong ◽  
Jiang Deng ◽  
Xiao Feng Tian ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Study

scholarly journals Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3058-3070
Author(s):  
Yu Zhou ◽  
Lan-Ting Shi ◽  
A-Kun Liang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Pressure Range ◽  
Mechanical Stability ◽  
First Principles Study

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

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