Bandgap Engineering Through Halide Double Perovskite Alloys: A High‐Throughput First‐Principles Study

physica status solidi (RRL) - Rapid Research Letters ◽

10.1002/pssr.202100343 ◽

2021 ◽

Author(s):

Tao Zhang ◽

Yu-Ning Wu ◽

Shiyou Chen

Keyword(s):

High Throughput ◽

First Principles ◽

Double Perovskite ◽

Bandgap Engineering ◽

First Principles Study

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Bandgap engineering in MnPS3 and ZnPS3 for photocatalytic water splitting: A first-principles study

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2021.05.182 ◽

2021 ◽

Author(s):

Lihong Zhang ◽

Xiangyu Guo ◽

Shiping Huang

Keyword(s):

Water Splitting ◽

First Principles ◽

Bandgap Engineering ◽

Photocatalytic Water Splitting ◽

First Principles Study

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Chemical Trends in the Thermodynamic Stability and Band Gaps of 980 Halide Double Perovskites: A High-Throughput First-Principles Study

ACS Applied Materials & Interfaces ◽

10.1021/acsami.0c03622 ◽

2020 ◽

Vol 12 (18) ◽

pp. 20680-20690 ◽

Cited By ~ 3

Author(s):

Tao Zhang ◽

Zenghua Cai ◽

Shiyou Chen

Keyword(s):

High Throughput ◽

Thermodynamic Stability ◽

First Principles ◽

Band Gaps ◽

Double Perovskites ◽

First Principles Study ◽

Chemical Trends

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Biaxial strain effect on the electronic and magnetic phase transitions in double perovskite La2FeMnO6: A first-principles study

Journal of Applied Physics ◽

10.1063/1.4818321 ◽

2013 ◽

Vol 114 (6) ◽

pp. 063713 ◽

Cited By ~ 10

Author(s):

Yan Qian ◽

Haiping Wu ◽

ErJun Kan ◽

Jian Lu ◽

Ruifeng Lu ◽

...

Keyword(s):

Phase Transitions ◽

First Principles ◽

Magnetic Phase ◽

Double Perovskite ◽

Magnetic Phase Transitions ◽

Strain Effect ◽

Biaxial Strain ◽

First Principles Study

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First-principles study on phase stability and physical properties of B-site ordered Nd2FeCrO6 double perovskite

Physical Chemistry Chemical Physics ◽

10.1039/d1cp03523a ◽

2021 ◽

Author(s):

Md. Didarul Islam Bhuyan ◽

Rana Hossain ◽

Ferdous Ara ◽

Mohammed Abdul Basith

Keyword(s):

Electronic Structure ◽

Physical Properties ◽

Structural Stability ◽

Phase Stability ◽

Ground State ◽

First Principles ◽

Magnetic Behavior ◽

Double Perovskite ◽

First Principles Study

Here, the first-principles predictions on the structural stability, magnetic behavior and electronic structure of B-site ordered double perovskite Nd$_2$CrFeO$_6$ have been reported. Initially, the ground state of the parent single...

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Oxygen vacancy formation and migration in double perovskite Sr2CrMoO6: a first-principles study

RSC Advances ◽

10.1039/c6ra05581h ◽

2016 ◽

Vol 6 (49) ◽

pp. 43034-43040 ◽

Cited By ~ 8

Author(s):

Shuai Zhao ◽

Liguo Gao ◽

Chunfeng Lan ◽

Shyam S. Pandey ◽

Shuzi Hayase ◽

...

Keyword(s):

Oxygen Vacancy ◽

First Principles ◽

Double Perovskite ◽

Vacancy Formation ◽

First Principles Study ◽

Oxygen Vacancy Formation ◽

And Migration ◽

Theoretical Insight ◽

Insight Into

These calculations provided theoretical insight into the effect of the B-site Cr and Mo on the oxygen vacancy formation and migration in the double perovskite Sr2CrMoO6 using the DFT+U method.

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Vacancy-driven magnetism in nonmagnetic double perovskite Sr2AlNbO6: A first-principles study

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2014.01.176 ◽

2014 ◽

Vol 598 ◽

pp. 1-5 ◽

Cited By ~ 9

Author(s):

Y.D. Li ◽

C.C. Wang ◽

R.L. Cheng ◽

Q.L. Lu ◽

S.G. Huang ◽

...

Keyword(s):

First Principles ◽

Double Perovskite ◽

First Principles Study

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First principles study on the electronic and optical properties of B-site ordered double perovskite Sr2MMoO6 (M=Mg, Ca, and Zn)

Solid State Communications ◽

10.1016/j.ssc.2015.04.012 ◽

2015 ◽

Vol 213-214 ◽

pp. 19-23 ◽

Cited By ~ 10

Author(s):

Shuai Zhao ◽

Chunfeng Lan ◽

Jie Ma ◽

Shyam S. Pandey ◽

Shuzi Hayase ◽

...

Keyword(s):

Optical Properties ◽

First Principles ◽

Double Perovskite ◽

Electronic And Optical Properties ◽

First Principles Study

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First-Principles Study of Half-Metallic Materials in Double-Perovskite A2FeMO6 (M = Mo, Re, and W) with IVA Group Elements Set on the A-Site Position

The Journal of Physical Chemistry C ◽

10.1021/jp303632z ◽

2012 ◽

Vol 116 (34) ◽

pp. 18032-18037 ◽

Cited By ~ 18

Author(s):

Y. P. Liu ◽

H. R. Fuh ◽

Y. K. Wang

Keyword(s):

First Principles ◽

Double Perovskite ◽

Metallic Materials ◽

Half Metallic ◽

First Principles Study ◽

A Site

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First principles study of electronic structure and optical properties of double perovskite Ba2(InM)O6 [, Ta]

Solid State Communications ◽

10.1016/j.ssc.2010.04.023 ◽

2010 ◽

Vol 150 (27-28) ◽

pp. 1173-1177 ◽

Cited By ~ 10

Author(s):

Alo Dutta ◽

T.P. Sinha

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

First Principles ◽

Double Perovskite ◽

First Principles Study

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First-principles study of the structural, electronic, and magnetic properties of double perovskite Sr 2 FeReO 6 containing various imperfections

Chinese Physics B ◽

10.1088/1674-1056/25/5/058102 ◽

2016 ◽

Vol 25 (5) ◽

pp. 058102 ◽

Cited By ~ 2

Author(s):

Yan Zhang ◽

Li Duan ◽

Vincent Ji ◽

Ke-Wei Xu

Keyword(s):

Magnetic Properties ◽

First Principles ◽

Double Perovskite ◽

Electronic And Magnetic Properties ◽

First Principles Study

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