@article{JIMENEZSANCHEZ2024110526,

title = {DFT insight into the structural, vibrational, and electronic properties of thin [110] Ge nanowires as anodic material for Li batteries},

author = {Ricardo Jim\'{e}nez-S\'{a}nchez and Pedro Morales-Vergara and Alma R. Heredia and Jacqueline Rebollo-Paz and \'{A}lvaro Miranda and Alejandro Trejo and Fernando Salazar and Luis Antonio P\'{e}rez and Miguel Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S2352492824025078},

doi = {https://doi.org/10.1016/j.mtcomm.2024.110526},

issn = {2352-4928},

year  = {2024},

date = {2024-01-01},

urldate = {2024-01-01},

journal = {Materials Today Communications},

volume = {41},

pages = {110526},

abstract = {Germanium nanowires could be used to improve as anodic materials since their charge rate is better than that of the current graphite electrodes. In this work, we present a Density Functional Theory study of the effect of interstitial Li atoms on the vibrational, electronic, and mechanical properties of ultrathin hydrogen-passivated Ge nanowires (HGeNWs) with diamond structure, grown along the [110] crystallographic direction, and with a diameter of ∼14.4 r{A}. The interstitial Li atoms were placed at the tetrahedral positions (Td) reported as the more favorable ones. The phonon band structure of the HGeNWs reveals the existence of high frequency vibrations due to the hydrogen atoms at the nanowire surface. The effect of one interstitial Li atom in the nanowire leads to the apparition of three flat phonon bands almost independent of the collective vibrational states of the nanowire, reflecting a weak interaction between the Li atom and the neighboring ones; and a shift of the high vibrational modes to lower frequencies that results in more dispersive states. The electronic band structure confirms a transition from semiconducting to metallic behavior by adding a single Li interstitial atom per unit cell. The formation energies indicate that the nanowires with interstitial Li atoms are stable, and the average binding energy per Li atom slightly increases as a function of the concentration of Li atoms. The insertion of Li atoms in the nanowire leads to a volumetric expansion, without fracture or broken bonds. Even more, the redistribution of the electronic charge due to the Li atoms give the Ge-Ge bonds more axial elasticity and the values of the modulus of Young are almost constant for all studied concentrations of Li atoms. These theoretical results indicate an improvement of mechanical and electronic properties of Ge nanowires through the addition of interstitial Li atoms that could be important for their use as anodes in rechargeable Li batteries.},

keywords = {Anodic materials, Density Functional Theory, Ge nanowires, Li batteries},

pubstate = {published},

tppubtype = {article}

}

@article{SANTANA2024416332,

title = {Urea adsorption and detection using silicon nanowires doped with B, Al, C, Ge, N, and P: A DFT investigation},

author = {Jos\'{e} E. Santana and Kevin J. Garc\'{i}a and Ivonne J. Hern\'{a}ndez-Hern\'{a}ndez and \'{A}lvaro Miranda and Miguel Cruz-Irisson and Luis A. P\'{e}rez},

url = {https://www.sciencedirect.com/science/article/pii/S0921452624006732},

doi = {https://doi.org/10.1016/j.physb.2024.416332},

issn = {0921-4526},

year  = {2024},

date = {2024-01-01},

urldate = {2024-01-01},

journal = {Physica B: Condensed Matter},

volume = {691},

pages = {416332},

abstract = {Urea can serve as a biomarker for the detection of various illnesses, including renal and hepatic failure. Consequently, the development of novel devices and materials capable of adsorbing and identifying urea is a crucial objective for the scientific community. This study theoretically investigates the adsorption and detection capabilities of doped silicon nanowires (SiNWs) for urea using Density Functional Theory (DFT). Doping involves substituting a silicon atom on the surface with a dopant atom; B, Al, C, Ge, N, and P were employed for this purpose. This study presents an innovative method for enhancing urea adsorption and detection by doping SiNWs with group XIII elements, specifically aluminum and boron atoms. The results indicate that this doping significantly improves urea adsorption on SiNWs compared to undoped SiNWs. Notable changes in the bandgaps and work functions of the doped nanowires following urea adsorption suggest their potential use as diagnostic tools for uremia.},

keywords = {Biosensor, Density Functional Theory, Sensing, Silicon nanowires, Urea},

pubstate = {published},

tppubtype = {article}

}

@article{SANTANA2024416332b,

title = {Urea adsorption and detection using silicon nanowires doped with B, Al, C, Ge, N, and P: A DFT investigation},

author = {Jos\'{e} E. Santana and Kevin J. Garc\'{i}a and Ivonne J. Hern\'{a}ndez-Hern\'{a}ndez and \'{A}lvaro Miranda and Miguel Cruz-Irisson and Luis A. P\'{e}rez},

url = {https://www.sciencedirect.com/science/article/pii/S0921452624006732},

doi = {https://doi.org/10.1016/j.physb.2024.416332},

issn = {0921-4526},

year  = {2024},

date = {2024-01-01},

urldate = {2024-01-01},

journal = {Physica B: Condensed Matter},

volume = {691},

pages = {416332},

abstract = {Urea can serve as a biomarker for the detection of various illnesses, including renal and hepatic failure. Consequently, the development of novel devices and materials capable of adsorbing and identifying urea is a crucial objective for the scientific community. This study theoretically investigates the adsorption and detection capabilities of doped silicon nanowires (SiNWs) for urea using Density Functional Theory (DFT). Doping involves substituting a silicon atom on the surface with a dopant atom; B, Al, C, Ge, N, and P were employed for this purpose. This study presents an innovative method for enhancing urea adsorption and detection by doping SiNWs with group XIII elements, specifically aluminum and boron atoms. The results indicate that this doping significantly improves urea adsorption on SiNWs compared to undoped SiNWs. Notable changes in the bandgaps and work functions of the doped nanowires following urea adsorption suggest their potential use as diagnostic tools for uremia.},

keywords = {Biosensor, Density Functional Theory, Sensing, Silicon nanowires, Urea},

pubstate = {published},

tppubtype = {article}

}

@article{GONZALEZ2023106840,

title = {Exploring the electronic and mechanical properties of lithium-decorated silicon carbide nanowires for energy storage},

author = {Mario Gonzalez and Fernando Salazar and Alejandro Trejo and \'{A}lvaro Miranda and Roc\'{i}o Nava and Luis Antonio P\'{e}rez and Miguel Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S2352152X23002372},

doi = {https://doi.org/10.1016/j.est.2023.106840},

issn = {2352-152X},

year  = {2023},

date = {2023-01-01},

journal = {Journal of Energy Storage},

volume = {62},

pages = {106840},

abstract = {The high chemical stability of silicon carbide (SiC) is attractive to inhibit unwanted side chemical reaction and prolongate the cyclability performance of lithium ion batteries anodes. However, SiC has high surface lithiation energy barrier due to its intrinsic nature and the low electrical conductivity limited the application in this area. The surface modification of SiC is an alternative to boost the lithiation\textendashdelithiation kinetics. Hydrogen incorporation on SiC surface is extensively used in semiconductor industry to passivate electrically active centers. In this work, we present a theoretical study of the effect of surface lithium (Li) atoms on the electronic and mechanical properties of hydrogen passivated SiC nanowires (H-SiCNWs) with zinc-blende structure. The results show that the adsorption of Li on the carbon (C) atoms at the surface of the nanowire introduces new electronic states within the former band gap of the H-SiCNWs, whose main contribution comes from the C and silicon (Si) atoms in the valence and conduction bands, respectively. Moreover, the number of new bands within the former band gap increases as a function of the concentration of Li atoms and the systems remain as intrinsic semiconductors up to the maximum Li concentrations. The formation energy reveals that the stability of the nanowires increases when the concentration of Li atoms augments. Moreover, the values of the open circuit voltage are found between 1.6 and 1.9 V for all studied concentrations of Li atoms and morphologies. The charge population analysis indicates that the Li atoms give up charge to the C ones resulting in ionic bonds. On the other hand, the Young modulus of the H-SiCNWs increases when their diameter augments and their values are lower than that of the bulk SiC. Besides, the Young modulus slightly diminishes when the concentration of Li grows, then the mechanical resistance could offer a large useful life of the electrode. Finally, the maximum theoretical storage capacity values indicate that the SiC nanowires (SiCNWs) are good potential anodic materials for rechargeable Li-ion batteries.},

keywords = {Anodes, Density Functional Theory, Lithium ion batteries, SiC nanowires},

pubstate = {published},

tppubtype = {article}

}

@article{SOSA202120245,

title = {Alkali and transition metal atom-functionalized germanene for hydrogen storage: A DFT investigation},

author = {Akari Narayama Sosa and Francisco Santiago and \'{A}lvaro Miranda and Alejandro Trejo and Fernando Salazar and Luis Antonio P\'{e}rez and Miguel Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0360319920315329},

doi = {https://doi.org/10.1016/j.ijhydene.2020.04.129},

issn = {0360-3199},

year  = {2021},

date = {2021-01-01},

journal = {International Journal of Hydrogen Energy},

volume = {46},

number = {38},

pages = {20245-20256},

abstract = {In this work, we have performed density functional theory-based calculations to study the adsorption of H2 molecules on germanene decorated with alkali atoms (AM) and transition metal atoms (TM). The cohesive energy indicates that interaction between AM (TM) atoms and germanene is strong. The values of the adsorption energies of H2 molecules on the AM or TM atoms are in the range physisorption. The K-decorated germanene has the largest storage capacity, being able to bind up to six H2 molecules, whereas the Au and Na atoms adsorbed five and four H2 molecules, respectively. Li and Ag atoms can bind a maximum of three H2 molecules, while Cu-decorated germanene only adsorbed one H2 molecule. Formation energies show that all the studied cases of H2 molecules adsorbed on AM and TM atom-decorated germanene are energetically favorable. These results indicate that decorated germanene can serve as a hydrogen storage system.},

note = {International Journal of Hydrogen Energy Special Issue devoted to the 32nd International Conference ECOS 2019},

keywords = {2D materials, Decoration, Density Functional Theory, Germanene, Hydrogen storage, Renewable energy storage},

pubstate = {published},

tppubtype = {article}

}

@article{https://doi.org/10.1002/jcc.26421,

title = {Effects of lithium on the electronic properties of porous Ge as anode material for batteries},

author = {Akari Narayama Sosa and Israel Gonz\'{a}lez and Alejandro Trejo and \'{A}lvaro Miranda and Fernando Salazar and Miguel Cruz-Irisson},

url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26421},

doi = {https://doi.org/10.1002/jcc.26421},

year  = {2020},

date = {2020-01-01},

journal = {Journal of Computational Chemistry},

volume = {41},

number = {31},

pages = {2653-2662},

abstract = {Abstract Recently, the need of improvement of energy storage has led to the development of Lithium batteries with porous materials as electrodes. Porous Germanium (pGe) has shown promise for the development of new generation Li-ion batteries due to its excellent electronic, and chemical properties, however, the effect of lithium in its properties has not been studied extensively. In this contribution, the effect of surface and interstitial Li on the electronic properties of pGe was studied using a first-principles density functional theory scheme. The porous structures were modeled by removing columns of atoms in the [001] direction and the surface dangling bonds were passivated with H atoms, and then replaced with Li atoms. Also, the effect of a single interstitial Li in the Ge was analyzed. The transition state and the diffusion barrier of the Li in the Ge structure were studied using a quadratic synchronous transit scheme.},

keywords = {Density Functional Theory, electronic properties, Li-ion batteries, porous germanium, transition state},

pubstate = {published},

tppubtype = {article}

}

@article{DESANTIAGO2019278,

title = {Quasi-one-dimensional silicon nanostructures for gas molecule adsorption: a DFT investigation},

author = {Francisco Santiago and Jos\'{e} Eduardo Santana and \'{A}lvaro Miranda and Alejandro Trejo and Rub\'{e}n V\'{a}zquez-Medina and Luis Antonio P\'{e}rez and Miguel Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0169433218336109},

doi = {https://doi.org/10.1016/j.apsusc.2018.12.258},

issn = {0169-4332},

year  = {2019},

date = {2019-01-01},

journal = {Applied Surface Science},

volume = {475},

pages = {278-284},

abstract = {Porous structures offer an enormous surface suitable for gas sensing, however, the effects of their quantum quasi-confinement on their molecular sensing capacities has been seldom studied. In this work the gas-sensing capability of silicon nanopores is investigated by comparing it to silicon nanowires using first principles calculations. In particular, the adsorption of toxic gas molecules CO, NO, SO2 and NO2 on both silicon nanopores and nanowires with the same cross sections was studied. Results show that sensing-related properties of silicon nanopores and nanowires are very similar, suggesting that surface effects are predominant over the confinement. However, there are certain cases where there are remarked differences between the nanowire and porous cases, for instance, CO-adsorbed nanoporous silicon shows a metallic band structure unlike its nanowire counterpart, which remains semiconducting, suggesting that quantum quasi-confinement may be playing an important role in this behaviour. These results are significant in the study of the quantum phenomena behind the adsorption of gas molecules on nanostructure’s surfaces, with possible applications in chemical detectors or catalysts.},

keywords = {Chemical sensors, Density Functional Theory, Molecule adsorption, porous silicon, Sensing, Silicon nanowires},

pubstate = {published},

tppubtype = {article}

}

@article{https://doi.org/10.1002/qua.25713,

title = {Quantum confinement effects on the harmful-gas-sensing properties of silicon nanowires},

author = {Francisco Santiago and \'{A}lvaro Miranda and Alejandro Trejo and Fernando Salazar and Eliel Carvajal and Miguel Cruz-Irisson and Luis A. P\'{e}rez},

url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25713},

doi = {https://doi.org/10.1002/qua.25713},

year  = {2018},

date = {2018-01-01},

journal = {International Journal of Quantum Chemistry},

volume = {118},

number = {20},

pages = {e25713},

abstract = {Abstract In this work, the effects of the adsorption of different toxic gas molecules CO, NO, NO2, and SO2 on the electronic structure of hydrogen-passivated, [111]-oriented, silicon nanowires (H-SiNWs), are studied through density functional theory. To analyze the effects of quantum confinement, three nanowire diameters are considered. The results show that the adsorption energies are almost independent of the nanowire diameter with NO2 being the most strongly adsorbed molecule (∼3.44 eV). The electronic structure of small-diameter H-SiNWs is modified due to the creation of isolated defect-like states on molecule adsorption. However, these discrete levels are eventually hybridized with the former nanowire states as the nanowire diameter increases and quantum confinement effects become less evident. Hence, there is a range of small nanowire diameters with distinctive band gaps and adsorption energies for each molecule species.},

keywords = {Density Functional Theory, Nanowires, Sensors, silicon, toxic gases},

pubstate = {published},

tppubtype = {article}

}

@article{MIRANDA20171246,

title = {Silicon nanowires as potential gas sensors: A density functional study},

author = {A. Miranda and F. Santiago and L. A. P\'{e}rez and M. Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0925400516315106},

doi = {https://doi.org/10.1016/j.snb.2016.09.085},

issn = {0925-4005},

year  = {2017},

date = {2017-01-01},

urldate = {2017-01-01},

journal = {Sensors and Actuators B: Chemical},

volume = {242},

pages = {1246-1250},

abstract = {Silicon nanowires (SiNWs) have chemical sensitivity to molecules such as NH3 and NO2. Yet, SiNWs have not been considered for sensing harmful gases such as CO, CO2, NO, SO2, and HCN. In this work, we theoretically address the capability of SiNWs, grown along the [111] crystallographic direction and with a diameter of 1.5nm, as molecular sensors to detect these gases. The density functional theory calculations indicate that CO, NO, NO2, and SO2 molecules can be adsorbed on the SiNWs surface with energies ranging from 0.07eV to 3.41eV. However, we have also found that SiNWs are not good candidates for sensing CO2 and HCN molecules.},

keywords = {Density Functional Theory, Gas sensing, Molecular adsorption, Silicon nanowires},

pubstate = {published},

tppubtype = {article}

}

@article{PILO2016110,

title = {Effect of the transition metal ratio on bulk and thin slab double perovskite Sr2FeMoO6},

author = {J. Pilo and A. Trejo and E. Carvajal and R. Oviedo-Roa and M. Cruz-Irisson and O. Navarro},

url = {https://www.sciencedirect.com/science/article/pii/S0167931716302283},

doi = {https://doi.org/10.1016/j.mee.2016.04.026},

issn = {0167-9317},

year  = {2016},

date = {2016-01-01},

journal = {Microelectronic Engineering},

volume = {162},

pages = {110-113},

abstract = {Double perovskites are promising materials for multiple applications on microelectronics, specially on magnetic devices development. Perhaps the most interesting one is the double perovskite Sr2FeMoO6 since its magnetic properties differ from that of other related simple perovskites: SrFeO3 and SrMoO3. In this work the evolution of the electronic properties and the magnetic moment distribution as a function of the Fe/Mo ratio in bulk and a thin slab of Sr2FeMoO6 was studied. The thin slab was constructed keeping free surfaces parallel to the (001) crystalline planes with different thickness and compositions. All calculations were made in the Density Functional Theory scheme in the Generalized Gradient Approximation, using the Perdew-Burke-Ernzerhof functional, as implemented in the DMol3 code. After being geometry optimized, the electronic Density of States and band structure were calculated, as well as the magnetic moment distribution, for each modeled system. Essential results are as follows: for the bulk cases it was found that half-metallic behavior which characterizes the stoichiometric double perovskite changes if the compound becomes molybdenum or iron rich; for the slab is remarkable the induction of magnetic moments, owed to the corresponding to iron atoms, over their neighbor atoms.},

keywords = {Density Functional Theory, electronic properties, Magnetic properties, Perovskites, Thin slabs},

pubstate = {published},

tppubtype = {article}

}

@article{PILO2014103,

title = {Interactions among magnetic moments in the double perovskites Sr2Fe1+xMo1−xO6},

author = {J. Pilo and E. Carvajal and R. Oviedo-Roa and M. Cruz-Irisson and O. Navarro},

url = {https://www.sciencedirect.com/science/article/pii/S0921452614006000},

doi = {https://doi.org/10.1016/j.physb.2014.07.057},

issn = {0921-4526},

year  = {2014},

date = {2014-01-01},

urldate = {2014-01-01},

journal = {Physica B: Condensed Matter},

volume = {455},

pages = {103-105},

abstract = {It is well known that every double perovskite shows a characteristic magnetic behavior, as a consequence of the interactions among the magnetic moments associated with the atoms in their cells; at the same time, the electric and magnetic properties of the bulk double perovskite Sr2FeMoO6 are well characterized. In this work we studied the iron rich compounds Sr2Fe1+xMo1−xO6, using a supercell to model such concentrations that made Fe richer perovskites by ±66.6% and ±200%. Starting from the stoichiometric double perovskite, and modifying the Fe/Mo ratio in the compound, the study of these materials were based on the calculation of the magnetic moment at each atom, as well as the partial density of states.},

note = {21st Latin American Symposium on Solid State Physics - SLAFES 2013},

keywords = {Density Functional Theory, Double perovskites, Magnetic moments},

pubstate = {published},

tppubtype = {article}

}

@article{CALVINO20121482,

title = {A Density Functional Theory study of the chemical surface modification of β-SiC nanopores},

author = {M. Calvino and A. Trejo and J. L. Cuevas and E. Carvajal and G. I. Duch\'{e}n and M. Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0921510712000918},

doi = {https://doi.org/10.1016/j.mseb.2012.02.009},

issn = {0921-5107},

year  = {2012},

date = {2012-01-01},

journal = {Materials Science and Engineering: B},

volume = {177},

number = {16},

pages = {1482-1486},

abstract = {The dependence of the electronic band structure and density of states on the chemical surface passivation of cubic porous silicon carbide (PSiC) is investigated by means of the ab-initio Density Functional Theory and the supercell method in which pores with different sizes and morphologies were created. The porous structures were modeled by removing atoms in the [001] direction producing two different surface chemistries; one with both Silicon (Si) and Carbon (C) atoms and the other with only Si or C atoms. The changes in the electronic band gap due to a Si-rich and C-rich phase in the porous surfaces are studied with two kind of surface passivation, one with hydrogen atoms and other with a combination between hydrogen and oxygen atoms. The calculations show that for the hydrogenated case, the band gap is larger for the C-rich than for the Si-rich case. For the partial oxygenation the tendency is contrary, by decreasing and increasing the band gap for the C-rich and Si-rich configuration, respectively, according to the percentage of oxygen in the pore surface.},

note = {Advances in Semiconducting Materials},

keywords = {Density Functional Theory, Porous silicon carbide, Surface passivation},

pubstate = {published},

tppubtype = {article}

}

@article{CUEVAS20128360,

title = {Ab-initio modeling of oxygen on the surface passivation of 3CSiC nanostructures},

author = {J. L. Cuevas and A. Trejo and M. Calvino and E. Carvajal and M. Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0169433212006289},

doi = {https://doi.org/10.1016/j.apsusc.2012.03.175},

issn = {0169-4332},

year  = {2012},

date = {2012-01-01},

journal = {Applied Surface Science},

volume = {258},

number = {21},

pages = {8360-8365},

abstract = {In this work the effect of OH on the electronic states of H-passivated 3CSiC nanostructures, was studied by means of Density Functional Theory. We compare the electronic band structure for a [111]-oriented nanowire with total H, OH passivation and a combination of both. Also the electronic states of a porous silicon carbide case (PSiC) a C-rich pore surface in which the dangling bonds on the surface are saturated with H and OH was studied. The calculations show that the surface replacement of H with OH radicals is always energetically favorable and more stable. In all cases the OH passivation produced a similar effect than the H passivation, with electronic band gap of lower energy value than the H-terminated phase. When the OH groups are attached to C atoms, the band gap feature is changed from direct to indirect. The results indicate the possibility of band gap engineering on SiC nanostructures through the surface passivation species.},

note = {VII International Workshop on Semiconductor Surface Passivation, KRAK\'{O}W, POLAND, September 11 - 15, 2011},

keywords = {Density Functional Theory, Nanowires, Porous semiconductors, Silicon carbide},

pubstate = {published},

tppubtype = {article}

}

@article{TREJO2012141,

title = {Phonon band structure of porous Ge from ab initio supercell calculation},

author = {A. Trejo and J. L. Cuevas and R. V\'{a}zquez-Medina and M. Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S016793171100503X},

doi = {https://doi.org/10.1016/j.mee.2011.05.007},

issn = {0167-9317},

year  = {2012},

date = {2012-01-01},

journal = {Microelectronic Engineering},

volume = {90},

pages = {141-144},

abstract = {The phonon band structures for porous Ge (PGe) are performed by means of full ab initio calculations. The supercell technique is used and ordered pores are produced by removing columns of Ge atoms from their crystalline structures. The nanostructures are fully relaxed in order to obtain the minimum energy and avoid negative frequencies derived from instabilities of the system. The phonon dispersion and phonon density of states were studied using the Density Functional Theory through the finite displacement algorithm. The results show for the dehydrogenated PGe case a notable shift of the highest optical mode towards lower frequencies with respect to the bulk crystalline Ge. This fact is in agreement with the experimental data such as Raman scattering.},

note = {Micro\&Nano 2010},

keywords = {Density Functional Theory, Phonons, porous germanium, Supercell approach},

pubstate = {published},

tppubtype = {article}

}

@article{CARVAJAL20121514,

title = {FeMo double perovskite: From small clusters to bulk material},

author = {E. Carvajal and R. Oviedo-Roa and M. Cruz-Irisson and O. Navarro},

url = {https://www.sciencedirect.com/science/article/pii/S0921510712002048},

doi = {https://doi.org/10.1016/j.mseb.2012.03.041},

issn = {0921-5107},

year  = {2012},

date = {2012-01-01},

urldate = {2012-01-01},

journal = {Materials Science and Engineering: B},

volume = {177},

number = {16},

pages = {1514-1517},

abstract = {To understand the differences in behaviour between up- and down-spin electrons observed in the half-metallic Sr2FeMoO6 double perovskite, the density of states (DOS) was studied for the (FeO6)−4 and (MoO6)−6 octahedral clusters using first-principles density functional theory within the generalised gradient approximation (GGA) scheme and the Perdew\textendashBurke\textendashErnzerhof (PBE) functional. Our results reveal that half-metallic character is present, even starting from an isolated (FeO6)−4 cluster, and is a consequence of spin decoupling of antibonding hybridisations between iron t2g states and oxygen p states (t2ga states), i.e., t2ga states lie below the Highest Occupied Molecular Orbital (HOMO) in the up-spin channel, whereas they lie above the HOMO level in the down-spin channel. The spin-induced shifting between up-spin and down-spin DOS situates the HOMO in such a way that the molecular orbitals oxygen p states (p bands) are fully spin-paired by octet electrons. Thus, the down-spin channel has metallic character because the HOMO lies just at the p bands, and the up-spin channel is semiconducting because the HOMO falls within the energy gap between the t2ga and ega bands. Finally, the (MoO6)−6 octahedron does not inhibit the perovskite half-metallic character since this cluster has a zero total spin.},

note = {Advances in Semiconducting Materials},

keywords = {Bulk material, Density Functional Theory, Double perovskites, Half-metallic ferromagnetism, Small clusters},

pubstate = {published},

tppubtype = {article}

}

@article{https://doi.org/10.1002/qua.22647,

title = {Chemical surface passivation of 3C-SiC nanocrystals: A first-principle study},

author = {A. Trejo and M. Calvino and M. Cruz-Irisson},

url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.22647},

doi = {https://doi.org/10.1002/qua.22647},

year  = {2010},

date = {2010-01-01},

journal = {International Journal of Quantum Chemistry},

volume = {110},

number = {13},

pages = {2455-2461},

abstract = {Abstract The effect of the chemical surface passivation, with hydrogen atoms, on the energy band gap of porous cubic silicon carbide (PSiC) was investigated. The pores are modeled by means of the supercell technique, in which columns of Si and/or C atoms are removed along the [001] direction. Within this supercell model, morphology effects can be analyzed in detail. The electronic band structure is performed using the density functional theory based on the generalized gradient approximation. Two types of pores are studied: C-rich and Si-rich pores surface. The enlargement of energy band gap is greater in the C-rich than Si-rich pores surface. This supercell model emphasizes the interconnection between 3C-SiC nanocrystals, delocalizing the electronic states. However, the results show a clear quantum confinement signature, which is contrasted with that of nanowire systems. The calculation shows a significant response to changes in surface passivation with hydrogen. The chemical tuning of the band gap opens the possibility plenty applications in nanotechnology. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110:2455\textendash2461, 2010},

keywords = {Density Functional Theory, Porous silicon carbide, silicon carbide nanowires},

pubstate = {published},

tppubtype = {article}

}

@article{MIRANDA2009796,

title = {Quantum confinement effects on electronic properties of hydrogenated 3C\textendashSiC nanowires},

author = {A. Miranda and J. L. Cuevas and A. E. Ramos and M. Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0026269208005375},

doi = {https://doi.org/10.1016/j.mejo.2008.11.034},

issn = {1879-2391},

year  = {2009},

date = {2009-01-01},

urldate = {2009-01-01},

journal = {Microelectronics Journal},

volume = {40},

number = {4},

pages = {796-798},

abstract = {In this work, the effect of the morphology on the electronic band structure and density of states of hydrogenated silicon carbide nanowires is studied by using a semiempirical sp3s* tight-binding (TB) approach applied to the supercell model, where the Si- and C-dangling bonds are passivated by hydrogen atoms. The TB results are compared with those of ab-initio density functional theory within the local density approximation, showing that this method gives systematically larger energy gaps than the TB one. As expected, hydrogen saturation induces a broadening of the band gap energy due to quantum confinement effect.},

note = {European Nano Systems (ENS 2007) International Conference on Superlattices, Nanostructures and Nanodevices (ICSNN 2008)},

keywords = {Density Functional Theory, Nanowires, Silicon carbide, Tight-binding},

pubstate = {published},

tppubtype = {article}

}