First-principles study of vacancy formation in hydroxyapatite

Katsuyuki Matsunaga; Akihide Kuwabara

doi:10.1103/physrevb.75.014102

First-principles study of vacancy formation in hydroxyapatite

Physical Review B ◽

10.1103/physrevb.75.014102 ◽

2007 ◽

Vol 75 (1) ◽

Cited By ~ 75

Author(s):

Katsuyuki Matsunaga ◽

Akihide Kuwabara

Keyword(s):

First Principles ◽

Vacancy Formation ◽

First Principles Study

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First-Principles Study of Superabundant Vacancy Formation in Metal Hydrides

Journal of the American Chemical Society ◽

10.1021/ja050475w ◽

2005 ◽

Vol 127 (27) ◽

pp. 9808-9817 ◽

Cited By ~ 54

Author(s):

Changjun Zhang ◽

Ali Alavi

Keyword(s):

First Principles ◽

Metal Hydrides ◽

Vacancy Formation ◽

First Principles Study

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First-Principles Study on the Oxygen–Light-Induced Iodide Vacancy Formation in FASnI3 Perovskite

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.0c01252 ◽

2020 ◽

Vol 124 (26) ◽

pp. 14147-14157 ◽

Cited By ~ 3

Author(s):

Zhengxiang Li ◽

Jing Ji ◽

Cunjin Zhang ◽

Qinghua Hou ◽

Peng Jin

Keyword(s):

First Principles ◽

Vacancy Formation ◽

First Principles Study

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First-principles Study on the Stability of Vacancy Formation in a Mg-Zn-Y Alloy with Long-period Stacking Ordered Structure

10.26226/morressier.60993d930d0b548838eef4ff ◽

2021 ◽

Author(s):

Takao Tsumuruaya

Keyword(s):

First Principles ◽

Vacancy Formation ◽

Ordered Structure ◽

Long Period ◽

First Principles Study ◽

The Stability

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First-principles study of single intrinsic vacancy formation and its effect on the electronic density states and magnetic moment of V-doped ZnO

Physica B Condensed Matter ◽

10.1016/j.physb.2011.12.008 ◽

2012 ◽

Vol 407 (4) ◽

pp. 719-723 ◽

Cited By ~ 10

Author(s):

Qing-Bo Wang ◽

Guang Zheng ◽

Qi-Li Chen ◽

Miao Wan ◽

Xi-Cheng Wang

Keyword(s):

Magnetic Moment ◽

First Principles ◽

Vacancy Formation ◽

Electronic Density ◽

First Principles Study ◽

Doped Zno

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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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Depth dependence of vacancy formation energy at (100), (110), and (111) Al surfaces: A first-principles study

Physical Review B ◽

10.1103/physrevb.93.085432 ◽

2016 ◽

Vol 93 (8) ◽

Cited By ~ 12

Author(s):

S. S. Gupta ◽

M. A. van Huis ◽

M. Dijkstra ◽

M. H. F. Sluiter

Keyword(s):

First Principles ◽

Formation Energy ◽

Vacancy Formation Energy ◽

Vacancy Formation ◽

Depth Dependence ◽

First Principles Study

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First-principles study of vacancy formation and migration in clean and Re-doped γ′-Ni3Al

Acta Materialia ◽

10.1016/j.actamat.2008.08.052 ◽

2009 ◽

Vol 57 (1) ◽

pp. 224-231 ◽

Cited By ~ 18

Author(s):

Xu Zhang ◽

Chong-Yu Wang

Keyword(s):

First Principles ◽

Vacancy Formation ◽

First Principles Study ◽

And Migration

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First-principles study of structure, vacancy formation, and strength of bcc Fe/V4C3 interface

Journal of Materials Science ◽

10.1007/s10853-011-5426-7 ◽

2011 ◽

Vol 46 (12) ◽

pp. 4206-4215 ◽

Cited By ~ 2

Author(s):

Kaoru Nakamura ◽

Toshiharu Ohnuma ◽

Takashi Ogata

Keyword(s):

First Principles ◽

Vacancy Formation ◽

First Principles Study

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First-Principles Study of Lanthanum Strontium Manganite: Insights into Electronic Structure and Oxygen Vacancy Formation

The Journal of Physical Chemistry C ◽

10.1021/jp500352h ◽

2014 ◽

Vol 118 (25) ◽

pp. 13346-13356 ◽

Cited By ~ 49

Author(s):

Michele Pavone ◽

Ana B. Muñoz-García ◽

Andrew M. Ritzmann ◽

Emily A. Carter

Keyword(s):

Electronic Structure ◽

Oxygen Vacancy ◽

First Principles ◽

Vacancy Formation ◽

Lanthanum Strontium Manganite ◽

First Principles Study ◽

Lanthanum Strontium ◽

Oxygen Vacancy Formation

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Oxygen Vacancy Formation Accompanied by Hf Oligomer in Amorphous-HfOx-Bascd RRAM: A First Principles Study

2021 5th IEEE Electron Devices Technology & Manufacturing Conference (EDTM) ◽

10.1109/edtm50988.2021.9420841 ◽

2021 ◽

Author(s):

Siyao Yang ◽

Bin Gao ◽

Feng Xu ◽

Qi Hu ◽

Jianshi Tang ◽

...

Keyword(s):

Oxygen Vacancy ◽

First Principles ◽

Vacancy Formation ◽

First Principles Study ◽

Oxygen Vacancy Formation

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