Role of 3d transition metal doping in determining the electronic structure and properties of small magnesium clusters: a DFT-based comparison of neutral and cationic states

2020 ◽  
Vol 22 (12) ◽  
Author(s):  
Bishwajit Boruah ◽  
Bulumoni Kalita
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Transition Metal Doping ◽  
Structure And Properties ◽  
Metal Doping

Transition-metal doping induces the transition of electronic and magnetic properties in armchair MoS2 nanoribbons

2017 ◽  
Vol 19 (36) ◽  
pp. 24594-24604 ◽  
Author(s):  
Jing Pan ◽  
Rui Wang ◽  
Xiaoyu Zhou ◽  
Jiansheng Zhong ◽  
Xiaoyong Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
Transition Metal ◽  
Density Functional ◽  
Transition Metal Doping ◽  
Hydrogen Passivation ◽  
Metal Doping ◽  
Functional Theory ◽  
Electronic And Magnetic Properties

The electronic structure, magnetic properties and stability of transition-metal (TM) doped armchair MoS2 nanoribbons (AMoS2NRs) with full hydrogen passivation have been investigated using density functional theory.

The distinct role of transition metal doping for LiFePO4 cathode material

2011 ◽  
Vol 17 (5) ◽  
pp. 729-732 ◽  
Author(s):  
Sung Bin Park ◽  
Chang Kyoo Park ◽  
Jin Tae Hwang ◽  
Won Il Cho ◽  
Ho Jang
Keyword(s):  
Transition Metal ◽  
Cathode Material ◽  
Transition Metal Doping ◽  
Metal Doping ◽  
Lifepo4 Cathode ◽  
Distinct Role

Transition metal doping of Mg2FeH6 – a DFT insight into synthesis and electronic structure

2014 ◽  
Vol 16 (24) ◽  
pp. 12356-12361 ◽  
Author(s):  
Katarina Batalović ◽  
Jana Radaković ◽  
Jelena Belošević-Čavor ◽  
Vasil Koteski
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Band Gap ◽  
Transition Metal Doping ◽  
Metal Doping ◽  
Insight Into

An insight into formation and stability of Mg2Fe3/4M1/4H6 (M = Mn, Fe, Co, Ni) reveals how doping destabilizes Mg2FeH6 and reduces the band gap.

scholarly journals Correction: Intrinsic defect formation and the effect of transition metal doping on transport properties in a ductile thermoelectric material α-Ag2S: a first-principles study

2021 ◽  
Author(s):  
Ho Ngoc Nam ◽  
Ryo Yamada ◽  
Haruki Okumura ◽  
Tien Quang Nguyen ◽  
Katsuhiro Suzuki ◽  
...  
Keyword(s):  
Transition Metal ◽  
Transport Properties ◽  
Thermoelectric Material ◽  
First Principles ◽  
Defect Formation ◽  
Chem Phys ◽  
Intrinsic Defect ◽  
Transition Metal Doping ◽  
Metal Doping ◽  
First Principles Study

Correction for ‘Intrinsic defect formation and the effect of transition metal doping on transport properties in a ductile thermoelectric material α-Ag2S: a first-principles study’ by Ho Ngoc Nam et al., Phys. Chem. Chem. Phys., 2021, DOI: 10.1039/d0cp06624a.

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