Temperature dependent phase stability of nanolaminated ternaries from first-principles calculations

The thermal properties of FAPbBr3 perovskite nanocrystals (PNCs) is investigated by use of temperature-dependent steady-state/time-resolved photoluminescence and first-principle calculations.

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First-principles calculations of structural, magnetic phase stability and electronic properties of RVO4 compounds

Computational Materials Science ◽

10.1016/j.commatsci.2012.10.005 ◽

2013 ◽

Vol 68 ◽

pp. 361-366 ◽

Cited By ~ 9

Author(s):

M. Moussa ◽

M. Djermouni ◽

S. Kacimi ◽

M. Azzouz ◽

A. Dahani ◽

...

Keyword(s):

Electronic Properties ◽

Phase Stability ◽

First Principles ◽

Magnetic Phase ◽

First Principles Calculations

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First-principles calculations of lithium ordering and phase stability onLixNiO2

Physical Review B ◽

10.1103/physrevb.66.064112 ◽

2002 ◽

Vol 66 (6) ◽

Cited By ~ 86

Author(s):

M. E. Arroyo y de Dompablo ◽

A. Van der Ven ◽

G. Ceder

Keyword(s):

Phase Stability ◽

First Principles ◽

First Principles Calculations

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First-principles calculations of phase stability in magnesium based alloy

Journal of Japan Institute of Light Metals ◽

10.2464/jilm.69.447 ◽

2019 ◽

Vol 69 (8) ◽

pp. 447-454

Author(s):

Satoshi Iikubo

Keyword(s):

Phase Stability ◽

First Principles ◽

First Principles Calculations

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Phase stability and electronic structures of YbAl3−xMx (M=Mg, Cu, Zn, In and Sn) studied by first-principles calculations

Intermetallics ◽

10.1016/j.intermet.2009.04.008 ◽

2009 ◽

Vol 17 (12) ◽

pp. 995-999 ◽

Cited By ~ 13

Author(s):

Jian Zhou ◽

Zhimei Sun ◽

Xuan Cheng ◽

Ying Zhang

Keyword(s):

Phase Stability ◽

First Principles ◽

Electronic Structures ◽

First Principles Calculations

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The phase stability and mechanical properties of Nb–C system: Using first-principles calculations and nano-indentation

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2013.01.200 ◽

2013 ◽

Vol 561 ◽

pp. 220-227 ◽

Cited By ~ 37

Author(s):

Lailei Wu ◽

Yachun Wang ◽

Zhigang Yan ◽

Jingwu Zhang ◽

Furen Xiao ◽

...

Keyword(s):

Mechanical Properties ◽

Phase Stability ◽

First Principles ◽

First Principles Calculations ◽

Nano Indentation

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First principles calculations on the effect of interstitial oxygen on phase stability and β–α″ martensitic transformation in Ti–Nb alloys

Journal of Materials Science ◽

10.1007/s10853-018-2381-6 ◽

2018 ◽

Vol 53 (16) ◽

pp. 11473-11487 ◽

Cited By ~ 7

Author(s):

R. Salloom ◽

D. Reith ◽

R. Banerjee ◽

S. G. Srinivasan

Keyword(s):

Martensitic Transformation ◽

Phase Stability ◽

First Principles ◽

Interstitial Oxygen ◽

First Principles Calculations

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Phase Stability and Magnetic Properties of Mn3Z (Z = Al, Ga, In, Tl, Ge, Sn, Pb) Heusler Alloys

Applied Sciences ◽

10.3390/app9050964 ◽

2019 ◽

Vol 9 (5) ◽

pp. 964 ◽

Cited By ~ 4

Author(s):

Haopeng Zhang ◽

Wenbin Liu ◽

Tingting Lin ◽

Wenhong Wang ◽

Guodong Liu

Keyword(s):

Magnetic Properties ◽

Structural Stability ◽

Phase Stability ◽

First Principles ◽

Magnetic Moments ◽

Heusler Alloys ◽

Atomic Radius ◽

Tetragonal Distortion ◽

Stable Phase ◽

First Principles Calculations

The structural stability and magnetic properties of the cubic and tetragonal phases of Mn3Z (Z = Ga, In, Tl, Ge, Sn, Pb) Heusler alloys are studied by using first-principles calculations. It is found that with the increasing of the atomic radius of Z atom, the more stable phase varies from the cubic to the tetragonal structure. With increasing tetragonal distortion, the magnetic moments of Mn (A/C and B) atoms change in a regular way, which can be traced back to the change of the relative distance and the covalent hybridization between the atoms.

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