First-principles calculations of phonon and thermodynamic properties in the boron-alkaline earth metal binary systems: B-Ca, B-Sr, and B-Ba

Shunli Shang; Yi Wang; Zi-Kui Liu

doi:10.1103/physrevb.75.024302

First-principles calculations of phonon and thermodynamic properties in the boron-alkaline earth metal binary systems: B-Ca, B-Sr, and B-Ba

Physical Review B ◽

10.1103/physrevb.75.024302 ◽

2007 ◽

Vol 75 (2) ◽

Cited By ~ 62

Author(s):

Shunli Shang ◽

Yi Wang ◽

Zi-Kui Liu

Keyword(s):

Thermodynamic Properties ◽

First Principles ◽

Alkaline Earth ◽

Binary Systems ◽

Earth Metal ◽

Alkaline Earth Metal ◽

First Principles Calculations

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Manipulating intrinsic behaviors of graphene by substituting alkaline earth metal atoms in its structure

RSC Advances ◽

10.1039/c7ra01406f ◽

2017 ◽

Vol 7 (27) ◽

pp. 16360-16370 ◽

Cited By ~ 25

Author(s):

Muhammad Rafique ◽

Yong Shuai ◽

He-Ping Tan ◽

Muhammad Hassan

Keyword(s):

Optical Properties ◽

First Principles ◽

Alkaline Earth ◽

Earth Metal ◽

Monolayer Graphene ◽

Alkaline Earth Metal ◽

First Principles Calculations ◽

Metal Atoms

In this paper, the structural, electronic, magnetic and optical properties of alkaline earth metal (AEM) atom-doped monolayer graphene are investigated using first-principles calculations.

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Promoting alkali and alkaline-earth metals on MgO for enhancing CO2capture by first-principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/c4cp03809f ◽

2014 ◽

Vol 16 (45) ◽

pp. 24818-24823 ◽

Cited By ~ 20

Author(s):

Kiwoong Kim ◽

Jeong Woo Han ◽

Kwang Soon Lee ◽

Won Bo Lee

Keyword(s):

First Principles ◽

Alkaline Earth ◽

Earth Metal ◽

Alkaline Earth Metals ◽

Alkaline Earth Metal ◽

First Principles Calculations

Among 9 alkali and alkaline-earth metal promoters, Li, Ca, and Sr were identified as adequate promoters.

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Lattice dynamics and thermodynamic properties of alkaline-earth metal carbides XC ( $$\hbox {X}=\hbox {Ca}$$ X = Ca , Sr and Ba) in the rocksalt structure: a first-principles study

Journal of Computational Electronics ◽

10.1007/s10825-017-1035-2 ◽

2017 ◽

Vol 16 (3) ◽

pp. 526-534 ◽

Cited By ~ 2

Author(s):

Hadj Moulay Ahmed Mazouz ◽

Amina Aiche ◽

Bendouma Doumi ◽

Abdelkader Tadjer

Keyword(s):

Thermodynamic Properties ◽

First Principles ◽

Lattice Dynamics ◽

Alkaline Earth ◽

Earth Metal ◽

Alkaline Earth Metal ◽

Metal Carbides ◽

First Principles Study ◽

Rocksalt Structure

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Comparisons between adsorption and diffusion of alkali, alkaline earth metal atoms on silicene and those on silicane: Insight from first-principles calculations

Chinese Physics B ◽

10.1088/1674-1056/25/6/067103 ◽

2016 ◽

Vol 25 (6) ◽

pp. 067103 ◽

Cited By ~ 11

Author(s):

Bo Xu ◽

Huan-Sheng Lu ◽

Bo Liu ◽

Gang Liu ◽

Mu-Sheng Wu ◽

...

Keyword(s):

First Principles ◽

Alkaline Earth ◽

Earth Metal ◽

Alkaline Earth Metal ◽

First Principles Calculations ◽

Metal Atoms ◽

And Diffusion

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Lattice dynamics and thermodynamic properties of alkaline earth metal nitrates M(NO3)2 (M = Sr, Ba): A first principles study

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2018.06.039 ◽

2018 ◽

Vol 122 ◽

pp. 268-277 ◽

Cited By ~ 3

Author(s):

B. Adivaiah ◽

E. Narsimha Rao ◽

T. Atahar Parveen ◽

G. Vaitheeswaran

Keyword(s):

Thermodynamic Properties ◽

First Principles ◽

Lattice Dynamics ◽

Alkaline Earth ◽

Earth Metal ◽

Alkaline Earth Metal ◽

First Principles Study ◽

Metal Nitrates

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Probing the role of encapsulated alkaline earth metal atoms in endohedral metallofullerenes M@C76 (M = Ca, Sr, and Ba) by first-principles calculations

Dalton Transactions ◽

10.1039/c2dt12420c ◽

2012 ◽

Vol 41 (17) ◽

pp. 5294 ◽

Cited By ~ 22

Author(s):

Tao Yang ◽

Xiang Zhao ◽

Qian Xu ◽

Hong Zheng ◽

Wei-Wei Wang ◽

...

Keyword(s):

First Principles ◽

Alkaline Earth ◽

Earth Metal ◽

Alkaline Earth Metal ◽

First Principles Calculations ◽

Endohedral Metallofullerenes ◽

Metal Atoms

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Pourbaix diagrams of alkaline earth metal elements by combination of first principles calculations and thermochemical data

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/22/38/384206 ◽

2010 ◽

Vol 22 (38) ◽

pp. 384206 ◽

Cited By ~ 1

Author(s):

T Suzuki ◽

M Mori ◽

K Matsunaga ◽

I Tanaka

Keyword(s):

First Principles ◽

Alkaline Earth ◽

Earth Metal ◽

Thermochemical Data ◽

Alkaline Earth Metal ◽

First Principles Calculations ◽

Metal Elements ◽

Pourbaix Diagrams

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First-principles study of the magnetic properties of nitrogen-doped alkaline earth metal oxides

Physica B Condensed Matter ◽

10.1016/j.physb.2011.08.044 ◽

2012 ◽

Vol 407 (15) ◽

pp. 2875-2878 ◽

Cited By ~ 17

Author(s):

Masayoshi Seike ◽

Van An Dinh ◽

Kazunori Sato ◽

Hiroshi Katayama Yoshida

Keyword(s):

Magnetic Properties ◽

Metal Oxides ◽

First Principles ◽

Alkaline Earth ◽

Earth Metal ◽

Alkaline Earth Metal ◽

Nitrogen Doped ◽

First Principles Study ◽

Alkaline Earth Metal Oxides

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First principles study of the optical properties of alkaline-earth metal nitrides

Computational Materials Science ◽

10.1016/j.commatsci.2010.05.028 ◽

2010 ◽

Vol 49 (2) ◽

pp. 400-406 ◽

Cited By ~ 6

Author(s):

M. Dadsetani ◽

R. Beiranvand

Keyword(s):

Optical Properties ◽

First Principles ◽

Alkaline Earth ◽

Earth Metal ◽

Alkaline Earth Metal ◽

Metal Nitrides ◽

First Principles Study

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First principles study of alkali and alkaline earth metal ions adsorption and diffusion on penta-graphene

Solid State Ionics ◽

10.1016/j.ssi.2019.115062 ◽

2019 ◽

Vol 342 ◽

pp. 115062 ◽

Cited By ~ 4

Author(s):

Hewen Wang ◽

Wenwei Luo ◽

Zhengfang Tian ◽

Chuying Ouyang

Keyword(s):

Metal Ions ◽

First Principles ◽

Alkaline Earth ◽

Earth Metal ◽

Alkaline Earth Metal ◽

First Principles Study ◽

Alkaline Earth Metal Ions ◽

And Diffusion

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