Spontaneous ferroelectricity in strained low-temperature monoclinic Fe3O4: A first-principles study

Frontiers of Physics ◽

10.1007/s11467-017-0740-4 ◽

2017 ◽

Vol 13 (2) ◽

Author(s):

Xiang Liu ◽

Wen-Bo Mi

Keyword(s):

Low Temperature ◽

First Principles ◽

First Principles Study

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Water mediated oxygen activation in NH3 SCR reaction over a Cu-SAPO-34 catalyst: a first principles study

Catalysis Science & Technology ◽

10.1039/c8cy02618a ◽

2019 ◽

Vol 9 (5) ◽

pp. 1309-1316 ◽

Author(s):

Lu Shi ◽

Jie Zhang ◽

Gurong Shen ◽

Dequan Fan ◽

Yanwei Wen ◽

...

Keyword(s):

Low Temperature ◽

First Principles ◽

Oxygen Activation ◽

Reaction Energy ◽

Energy Barriers ◽

First Principles Study ◽

H2O co-adsorbed with NH3 on Cu sites decreases the reaction energy barriers of O2 activation over Cu-SAPO-34 at low temperature.

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Stability and catalytic performance of single‐atom supported on Ti2CO2 for low‐temperature CO oxidation: A first‐principles study

ChemPhysChem ◽

10.1002/cphc.202100436 ◽

2021 ◽

Author(s):

Sajjad Ali ◽

Zijuan Xie ◽

Hu Xu

Keyword(s):

Low Temperature ◽

Co Oxidation ◽

First Principles ◽

Catalytic Performance ◽

Single Atom ◽

First Principles Study ◽

Low Temperature Co Oxidation

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First-principles study of the low-temperature charge density wave phase in the quasi-one-dimensional Weyl chiral compound (TaSe4)2I

Physical Review B ◽

10.1103/physrevb.101.174106 ◽

2020 ◽

Vol 101 (17) ◽

Author(s):

Yang Zhang ◽

Ling-Fang Lin ◽

Adriana Moreo ◽

Shuai Dong ◽

Elbio Dagotto

Keyword(s):

Low Temperature ◽

Charge Density ◽

First Principles ◽

Charge Density Wave ◽

Density Wave ◽

Chiral Compound ◽

One Dimensional ◽

First Principles Study ◽

Charge Density Wave Phase

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Publisher's Note: “Electronic structure tuning of α-SrSi2 by isotropic strain and isoelectronic impurity incorporation: A first-principles study for enhancement of low-temperature thermoelectric performance” [J. Appl. Phys. 130, 190903 (2021)]

Journal of Applied Physics ◽

10.1063/5.0081637 ◽

2021 ◽

Vol 130 (24) ◽

pp. 249901

Author(s):

Daishi Shiojiri ◽

Tsutomu Iida ◽

Masato Yamaguchi ◽

Naomi Hirayama ◽

Yoji Imai

Keyword(s):

Electronic Structure ◽

Low Temperature ◽

First Principles ◽

Thermoelectric Performance ◽

Impurity Incorporation ◽

First Principles Study

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Electronic structure tuning of α-SrSi2 by isotropic strain and isoelectronic impurity incorporation: A first-principles study for enhancement of low-temperature thermoelectric performance

Journal of Applied Physics ◽

10.1063/5.0063506 ◽

2021 ◽

Vol 130 (21) ◽

pp. 215103

Author(s):

Daishi Shiojiri ◽

Tsutomu Iida ◽

Masato Yamaguchi ◽

Naomi Hirayama ◽

Yoji Imai

Keyword(s):

Electronic Structure ◽

Low Temperature ◽

First Principles ◽

Thermoelectric Performance ◽

Impurity Incorporation ◽

First Principles Study

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Confinement effect on the low temperature specific heat for ultrathin silicon nanowires: A first principles study

Journal of Physics Condensed Matter ◽

10.1088/1361-648x/ab2dd4 ◽

2019 ◽

Author(s):

Israel Gonzalez ◽

Marbella Calvino ◽

Alejandro Trejo Baños ◽

Fernando Salazar ◽

Miguel Cruz-Irisson

Keyword(s):

Low Temperature ◽

Specific Heat ◽

Silicon Nanowires ◽

First Principles ◽

Confinement Effect ◽

First Principles Study ◽

Low Temperature Specific Heat

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Pyrimidine and s-triazine as structural motifs for ordered adsorption on Si(100): a first principles study

Physical Chemistry Chemical Physics ◽

10.1039/c5cp01742d ◽

2015 ◽

Vol 17 (26) ◽

pp. 16876-16885 ◽

Author(s):

Wilson K. H. Ng ◽

J. W. Liu ◽

Zhi-Feng Liu

Keyword(s):

Low Temperature ◽

Dft Calculations ◽

First Principles ◽

Structural Motifs ◽

First Principles Study ◽

Kinetically Controlled

Kinetically controlled chemisorption of s-triazine on Si(100) at low temperature would produce an ordered zig-zag pattern, according to DFT calculations.

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FIRST-PRINCIPLES STUDY OF MAGNETISM AND HALF-METALLIC PROPERTIES OF THE D0 QUATERNARY HEUSLER ALLOYS BANYO (Y = K, RB AND CS)

Письма в Журнал экспериментальной и теоретической физики ◽

10.31857/s123456782012006x ◽

2020 ◽

Vol 111 (11-12(6)) ◽

pp. 819-819

Author(s):

S. BENATMANE ◽

S. CHERID

Keyword(s):

First Principles ◽

Heusler Alloys ◽

Half Metallic ◽

First Principles Study ◽

Quaternary Heusler Alloys

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INSIGHT INTO STRUCTURAL, ELECTRONIC, MAGNETIC AND ELASTIC PROPERTIES OF FULL-HEUSLER ALLOYS CO2YPB (Y = TI, V, FE AND MO): A ﬁRST-PRINCIPLES STUDY

Письма в Журнал экспериментальной и теоретической физики ◽

10.31857/s123456782017005x ◽

2020 ◽

Vol 112 (5-6(9)) ◽

pp. 312-312

Author(s):

A. ZITOUNI ◽

G. REMIL ◽

B. BOUADJEMI ◽

W. BENSTAALI ◽

T. LANTRI ◽

...

Keyword(s):

Elastic Properties ◽

First Principles ◽

Heusler Alloys ◽

First Principles Study ◽

Full Heusler ◽

Full Heusler Alloys ◽

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First-Principles Study of Mn-rich Ni-Mn-Ga Alloys: Effect of Disorder on Martensitic Transformation

Shape Memory Alloys ◽

10.21741/9781644900017-22 ◽

2018 ◽

Keyword(s):

Martensitic Transformation ◽

First Principles ◽

First Principles Study ◽

Effect Of Disorder

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