scholarly journals Erratum: “Confinement effects on the solvation structure of solvated alkaline metal cations in a single-digit 1T-MoS2 nanochannel: A first-principles study” [J. Chem. Phys. 154, 164706 (2021)]

2021 ◽  
Vol 154 (20) ◽  
pp. 209903
Author(s):  
Cheng Zhan ◽  
Yangyunli Sun ◽  
Fikret Aydin ◽  
Y. Morris Wang ◽  
Tuan Anh Pham
Keyword(s):  
First Principles ◽  
Metal Cations ◽  
Chem Phys ◽  
Alkaline Metal ◽  
Confinement Effects ◽  
Single Digit ◽  
First Principles Study ◽  
Solvation Structure

First-principles study of cubane-type ZnO: Another ZnO polymorph [Chem. Phys. Lett. 557 (2013) 102]

2013 ◽  
Vol 568-569 ◽  
pp. 202
Author(s):  
Shengli Zhang ◽  
Yonghong Zhang ◽  
Shiping Huang ◽  
Peng Wang ◽  
Huiping Tian
Keyword(s):  
First Principles ◽  
Chem Phys ◽  
First Principles Study

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.

scholarly journals Correction: Topological behaviour of ternary non-symmorphic crystals KZnX (X = P, As, Sb) under pressure and strain: a first principles study

2018 ◽  
Vol 20 (39) ◽  
pp. 25548-25550
Author(s):  
Atahar Parveen ◽  
E. Narsimha Rao ◽  
B. Adivaiah ◽  
P. Anees ◽  
G. Vaitheeswaran
Keyword(s):  
First Principles ◽  
Chem Phys ◽  
First Principles Study ◽  
Phys Chem Chem Phys

Correction for ‘Topological behaviour of ternary non-symmorphic crystals KZnX (X = P, As, Sb) under pressure and strain: a first principles study’ by Atahar Parveen et al., Phys. Chem. Chem. Phys., 2018, 20, 5084–5102.

First-principles Study of Perovskite Ultrathin Films: Stability and Confinement Effects

2016 ◽  
Vol 57 (6) ◽  
pp. 509-521 ◽  
Author(s):  
Marco Arrigoni ◽  
Eugene A. Kotomin ◽  
Joachim Maier
Keyword(s):  
Ultrathin Films ◽  
First Principles ◽  
Confinement Effects ◽  
First Principles Study

Erratum to ‘A first-principles study of oxidation pattern in magic Si7 cluster’ [Chem. Phys. Lett. 430 (2006) 1]

2007 ◽  
Vol 440 (1-3) ◽  
pp. 169
Author(s):  
Q.J. Zang ◽  
Z.M. Su ◽  
W.C. Lu ◽  
C.Z. Wang ◽  
K.M. Ho
Keyword(s):  
First Principles ◽  
Chem Phys ◽  
First Principles Study

First principles study of confinement effects for oxygen vacancies in BaZrO3 (001) ultra-thin films

2016 ◽  
Vol 18 (15) ◽  
pp. 9902-9908 ◽  
Author(s):  
Marco Arrigoni ◽  
Tor S. Bjørheim ◽  
Eugene Kotomin ◽  
Joachim Maier
Keyword(s):  
Thin Films ◽  
Electronic Structure ◽  
First Principles ◽  
Oxygen Vacancies ◽  
Confinement Effects ◽  
First Principles Study ◽  
Atomic And Electronic Structure ◽  
Phonon Properties

In this contribution, we study possible confinement effects on the atomic and electronic structure, and phonon properties of neutral and fully charged oxygen vacancies in BaZrO3 (001) ultra-thin films.

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