Relative stability of nanosized β-C3N4 and graphitic C3N4 from first principles calculations

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2012.08.001 ◽

2012 ◽

Vol 45 ◽

pp. 190-193 ◽

Cited By ~ 6

Author(s):

Junting Luo ◽

Bin Wen ◽

Roderick Melnik

Keyword(s):

First Principles ◽

Relative Stability ◽

First Principles Calculations

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Oxygen reduction on zirconium-stabilized-PdO surfaces: a first-principles study

RSC Advances ◽

10.1039/c7ra06939a ◽

2017 ◽

Vol 7 (65) ◽

pp. 41057-41062 ◽

Cited By ~ 1

Author(s):

Xiaofeng Yang ◽

Zongbao Li ◽

Xinyu Li ◽

Ao Wang ◽

Lichao Jia ◽

...

Keyword(s):

Oxygen Reduction Reaction ◽

Oxygen Reduction ◽

First Principles ◽

Relative Stability ◽

Reduction Reaction ◽

First Principles Calculations ◽

First Principles Study

The oxygen reduction reaction properties on PdO and Zr-doped PdO surfaces, and the relative stability of the concerned surfaces, have been studied by first-principles calculations.

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Planar nano-block structures Tin+1Al0.5Cn and Tin+1Cn (n=1, and 2) from MAX phases: Structural, electronic properties and relative stability from first principles calculations

Superlattices and Microstructures ◽

10.1016/j.spmi.2012.04.014 ◽

2012 ◽

Vol 52 (2) ◽

pp. 147-157 ◽

Cited By ~ 35

Author(s):

I.R. Shein ◽

A.L. Ivanovskii

Keyword(s):

Electronic Properties ◽

First Principles ◽

Relative Stability ◽

First Principles Calculations ◽

Max Phases ◽

Block Structures

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Lattice parameters and relative stability of α″ phase in binary titanium alloys from first-principles calculations

Solid State Communications ◽

10.1016/j.ssc.2013.01.026 ◽

2013 ◽

Vol 159 ◽

pp. 70-75 ◽

Cited By ~ 32

Author(s):

Chun-Xia Li ◽

Hu-Bin Luo ◽

Qing-Miao Hu ◽

Rui Yang ◽

Fu-Xing Yin ◽

...

Keyword(s):

Titanium Alloys ◽

First Principles ◽

Relative Stability ◽

Lattice Parameters ◽

First Principles Calculations ◽

Α Phase

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Relative stability and contrasting elastic properties of serpentine polymorphs from first-principles calculations

Journal of Geophysical Research Solid Earth ◽

10.1002/2015jb012148 ◽

2015 ◽

Vol 120 (7) ◽

pp. 4831-4842 ◽

Cited By ~ 6

Author(s):

Nahid Ghaderi ◽

Huai Zhang ◽

Tao Sun

Keyword(s):

Elastic Properties ◽

First Principles ◽

Relative Stability ◽

First Principles Calculations

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A Comparative Study of GaAsO4 Polymorphs: ab initio Calculations on High-pressure Forms

Zeitschrift für Naturforschung B ◽

10.1515/znb-2008-0612 ◽

2008 ◽

Vol 63 (6) ◽

pp. 668-672 ◽

Cited By ~ 1

Author(s):

Elena Arroyo y de Dompablo ◽

Emilio Morán

Keyword(s):

High Pressure ◽

Comparative Study ◽

Ab Initio Calculations ◽

Ab Initio ◽

First Principles ◽

Relative Stability ◽

First Principles Calculations ◽

Pressure Behavior ◽

Hexagonal Form ◽

Pressure Phase

First-principles calculations were performed to compare the relative stability and high-pressure behavior of four different GaAsO4 polymorphs: the ordinary-pressure phase (berlinite, α-quartzlike) and three high-pressure phases: the β -VCrO4-like, the rutile-like and a new hexagonal form, recently discovered and related to rutile.

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First-principles calculations of the equations of state and relative stability of iron carbides at the Earth’s core pressures

Russian Geology and Geophysics ◽

10.1016/j.rgg.2015.01.010 ◽

2015 ◽

Vol 56 (1-2) ◽

pp. 164-171 ◽

Cited By ~ 6

Author(s):

K.D. Litasov ◽

Z.I. Popov ◽

P.N. Gavryushkin ◽

S.G. Ovchinnikov ◽

A.S. Fedorov

Keyword(s):

First Principles ◽

Relative Stability ◽

Equations Of State ◽

First Principles Calculations ◽

Earth’S Core ◽

Iron Carbides ◽

Earth's Core

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Relative stability of extended interstitial defects in silicon: First-principles calculations

Physical Review B ◽

10.1103/physrevb.79.241203 ◽

2009 ◽

Vol 79 (24) ◽

Cited By ~ 8

Author(s):

Hyoungki Park ◽

John W. Wilkins

Keyword(s):

First Principles ◽

Relative Stability ◽

First Principles Calculations ◽

Interstitial Defects

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Relative stability, electronic and structural properties in the family of NH4V3O7 polymorphs from first principles calculations

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2015.07.011 ◽

2015 ◽

Vol 1070 ◽

pp. 9-13

Author(s):

I.S. Popov ◽

G.S. Zakharova ◽

Y. Liu ◽

A.N. Enyashin

Keyword(s):

Structural Properties ◽

First Principles ◽

Relative Stability ◽

First Principles Calculations ◽

The Family ◽

Electronic And Structural Properties

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FIRST-PRINCIPLES CALCULATIONS OF THE STATE EQUATIONS AND RELATIVE STABILITY OF IRON CARBIDES AT THE EARTH’S CORE PRESSURES

Геология и геофизика ◽

10.15372/gig20150110 ◽

2015 ◽

Vol 56 (1) ◽

Keyword(s):

First Principles ◽

Relative Stability ◽

The State ◽

First Principles Calculations ◽

State Equations ◽

Earth’S Core ◽

Iron Carbides ◽

Earth's Core

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Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

Korean Journal of Metals and Materials ◽

10.3365/kjmm.2014.52.12.1025 ◽

2014 ◽

Vol 52 (12) ◽

pp. 1025-1029

Author(s):

Min-Wook Oh ◽

Tae-Gu Kang ◽

Byungki Ryu ◽

Ji Eun Lee ◽

Sung-Jae Joo ◽

...

Keyword(s):

Electronic Structure ◽

Absorption Spectra ◽

First Principles ◽

First Principles Calculations ◽

Rutile Tio2 ◽

X Ray ◽

X Ray Absorption

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