First-principles calculations of electrical properties, structure, and phase transition of K1−xNaxNbO3 solid solutions

2017 ◽  
Vol 19 (40) ◽  
pp. 27368-27373 ◽  
Author(s):  
Dong Yang ◽  
Qizhen Chai ◽  
Lingling Wei ◽  
Xiaolian Chao ◽  
Zupei Yang
Keyword(s):  
Phase Transition ◽  
Electrical Properties ◽  
Total Energy ◽  
Electronic Properties ◽  
Solid Solutions ◽  
First Principles ◽  
First Principles Calculations

The structure, total energy and orthorhombic as well as tetragonal electronic properties of K1−xNaxNbO3 (KNN) as a function of Na concentration were studied with first principles calculations.

Theoretical aspects in structural distortion and the electronic properties of lithium peroxide under high pressure

2018 ◽  
Vol 20 (14) ◽  
pp. 9488-9497 ◽  
Author(s):  
Pornmongkol Jimlim ◽  
Komsilp Kotmool ◽  
Udomsilp Pinsook ◽  
Suttichai Assabumrungrat ◽  
Rajeev Ahuja ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
Structural Distortion ◽  
First Principles Calculations ◽  
Lithium Peroxide

The structural phase transition and electronic properties of Li2O2 under pressures up to 500 GPa have been investigated using first-principles calculations.

Modulating the phase transition between metallic and semiconducting single-layer MoS2 and WS2 through size effects

2015 ◽  
Vol 17 (2) ◽  
pp. 1099-1105 ◽  
Author(s):  
Ziyu Hu ◽  
Shengli Zhang ◽  
Yan-Ning Zhang ◽  
Da Wang ◽  
Haibo Zeng ◽  
...  
Keyword(s):  
Phase Transition ◽  
Electronic Properties ◽  
First Principles ◽  
Size Effects ◽  
Single Layer ◽  
First Principles Calculations ◽  
Atomic Mechanism ◽  
Junction Structure

The first-principles calculations are performed to investigate the electronic properties and atomic mechanism of the single layer MoS2 or WS2 homo-junction structure.

Pressure-induced structural phase transition in Li4Ge

CrystEngComm ◽  
2018 ◽  
Vol 20 (39) ◽  
pp. 5949-5954 ◽  
Author(s):  
Chun-Mei Hao ◽  
Yunguo Li ◽  
Qiang Zhu ◽  
Xin-Yi Chen ◽  
Zhan-Xin Wang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Phase Transition ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structure Prediction ◽  
Structural Phase ◽  
Crystal Structure Prediction ◽  
First Principles Calculations ◽  
Structural Dynamic

The structural, dynamic, elastic, and electronic properties of Li4Ge were investigated by means of evolutionary crystal structure prediction in conjunction with first-principles calculations.

Phase transition and electronic properties of SbI3: First-principles calculations

2017 ◽  
Vol 31 (18) ◽  
pp. 1750200 ◽  
Author(s):  
Xiao-Xiao Sun ◽  
Cong Li ◽  
Qing-Yu Hou ◽  
Yue Zhang
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
First Principles ◽  
Structural Phase ◽  
Relative Volume ◽  
First Principles Calculations ◽  
Volume Collapse ◽  
Pseudopotential Calculations ◽  
Indirect Band Gap

We have performed the first-principles pseudopotential calculations to investigate the structural phase transition and electronic properties of SbI3 considering several possible phases as a function of pressure from 0 GPa to 100 GPa. Our calculations show that this material undertakes a structural transformation from the R-3 phase to high-pressure [Formula: see text] phase at about 6.5 GPa with a relative volume collapse of 4.3%. We also have investigated the elastic properties and energy band structure of SbI3 under hydrostatic pressure. The calculation suggests that the R-3 phase is a semiconductor with an indirect band gap of about 2.16 eV at 0 Gpa. Under the influence of pressure, we have found that high-pressure [Formula: see text] phase has transformed to metal at about 55 GPa.

Structure, Phase Transition, and Electronic Properties of K1−x Na x NbO3 Solid Solutions from First-Principles Theory

2014 ◽  
Vol 97 (12) ◽  
pp. 4019-4023 ◽  
Author(s):  
Shi-Yu Liu ◽  
Shiyang Liu ◽  
De-Jun Li ◽  
Yaogen Shen ◽  
Hongli Dang ◽  
...  
Keyword(s):  
Phase Transition ◽  
Electronic Properties ◽  
Solid Solutions ◽  
First Principles ◽  
Structure Phase ◽  
Structure Phase Transition

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.

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