Investigations on epitaxial nanostructures with size of tens of nanometers have been a challenging issue for techniques that present high strain sensitivity but restricted spatial resolution. This is the case of recently developed x-ray nanoprobe techniques. Despite its inherent nondestructive character, submicron x-ray spots have only been successfully applied to the study of individual nanostructures which are either strain free or present extremely mild spatial lattice parameter gradients. Such limitation, with an uttermost barrier given by the diffraction limit, leads to voxel or pixel sizes between 5 and 10 nm obtained in coherent diffraction imaging or ptychographic reconstructions of real-space objects. Whenever the strain field of a nanostructure is successfully reconstructed from reciprocal space measurements, it cannot vary considerably in short distances since this would induce diffraction peak broadening and cause abrupt phase variations, leading to convergence issues on reconstruction algorithms. Here we show how epitaxial systems with large lattice mismatch and appreciable interfacial strain can be identified and directly analyzed throughout their strain field propagation in nanometer-thin crystalline membrane platforms, using the InGaAs/GaAs Stranski-Krastanov system as a model. The strain-induced footprint becomes observable along a few microns if the membrane thickness is comparable to the nanostructure size. It is possible to retrieve both interfacial strain and nanostructure size by probing individual objects.

Single crystals of $R{\mathrm{Cd}}_{0.67}{\mathrm{As}}_2$ ($R=\mathrm{La}$ and Ce) have been synthesized by a high-temperature ternary melt and their physical properties have been explored by means of magnetization, specific heat, electrical resistivity, Hall coefficient, and thermoelectric power measurements. $R{\mathrm{Cd}}_{0.67}{\mathrm{As}}_2$ compounds indicate a (structural) phase transition at high temperatures, accompanied by a remarkable increase of the electrical resistivity with an extremely low carrier concentration. ${\mathrm{CeCd}}_{0.67}{\mathrm{As}}_2$ exhibits a large magnetic anisotropy and an antiferromagnetic (AFM) order below $T_N=4\mathrm{K}$. Magnetic susceptibility curves, together with magnetization isotherms and specific heat, are analyzed by the point charge model of the crystalline electric field (CEF). In the paramagnetic state, the observed magnetic properties can be well explained by the CEF effects, implying that the $4f$ moments remain localized. Electrical resistivity measurements, together with Hall resistivity and thermoelectric power, also suggest highly localized $4f$ electrons, where Kondo contributions are negligible. The low-temperature physical properties manifest strong magnetic field dependencies. For $H\perp c, T_N$ shifts to lower temperature as magnetic field increases and eventually disappears at $H_c\sim 60$ kOe. Inside the AFM state, three metamagnetic transitions are clearly evidenced from the magnetization isotherms. The RKKY interaction may be responsible for the AFM ordering in ${\mathrm{CeCd}}_{0.67}{\mathrm{As}}_2$; however, it would have to be mediated by extremely low charge carriers. Although the AFM ordering temperature in ${\mathrm{CeCd}}_{0.67}{\mathrm{As}}_2$ can be continuously suppressed to zero, no AFM quantum phase transition is expected due to the lack of conduction electron clouds to screen the $4f$ moments.

The experimental ground state of hydrogenated UFeGe (H-UFeGe) is nonmagnetic (NM). This result is not expected since, first, both U and Fe atoms tend to be magnetic in their compounds and, second, the hydrogenation is considered as favorable for magnetism. There are two main scenarios to explain the observation of nonmagnetic U atoms in the U based materials: Pauli paramagnetism of the Stoner type and Kondo-type screening of the atomic 5f moments. We apply the local density approximation (LDA) and $\mathrm{LDA}+U$ methods to investigate the origin of the ground state of H-UFeGe. The LDA calculations give in agreement with experiment the NM state as the only self-consistent state. The absence of the magnetic moments of both U and Fe atoms is the result of the U 5f-Fe 3d hybridization. The $\mathrm{LDA}+U$ calculations with different $U$ values reveal sensitive competition between NM and magnetic phases. The result of this competition depends nonmonotonously on the value of parameter $U$. We explain this nonmonotonous behavior by multiorbital nature of the 5f electron contributions to the electron structure of H-UFeGe combined with different responses of different orbitals to the correlation governed by $U$. Employing constraint calculations we demonstrate that in the magnetic phases the Fe atomic moments can be treated as induced by the U moments. Since the directions of the U and Fe spin moments are opposite, the mechanism of the induction is nontrivial. It includes the spin-projection-dependent charge redistribution and a peculiar influence of the spin polarization on the interatomic hybridization. We compare H-UFeGe with two other materials containing U and Fe atoms and establish important differences.

Pr-based cobaltites exhibit extraordinary phenomena where abrupt valence shifts trigger coupled structural/spin-state/metal-insulator transitions. Recent work achieved strain control of these phenomena in thin films, with epitaxial compression even stabilizing room-temperature transitions. Here, we study the thickness dependence of these effects in the model system compressively strained $\mathrm{YAl}{\mathrm{O}}_3\left(101\right)/{\left({\mathrm{Pr}}_{0.85}{\mathrm{Y}}_{0.15}\right)}_{0.7}{\mathrm{Ca}}_{0.3}\mathrm{Co}{\mathrm{O}}_{3\text{−}\delta }\left(001\right)$. Transport data reveal highly unusual behavior where thicker films exhibit two transitions: one at the fully strained temperature $\left(\sim 245\mathrm{K}\right)$ and one near the bulk $\left(\sim 135\mathrm{K}\right)$. High-resolution x-ray diffraction confirms that this is due to anomalous strain relaxation where, immediately above the critical thickness $(\sim 30\mathrm{nm})$, a film region with a near-bulk lattice parameter coexists with a fully strained region. Scanning transmission electron microscopy then reveals striking images where periodic arrays of dislocations occur in the film interior, rather than at the film-substrate interface, seeding accompanying lateral modulations in chemical doping. The unusual transport is thus a direct consequence of anomalous strain relaxation, which we discuss in detail. Intriguing behavior also arises in the ultrathin limit, where temperature-dependent transport and x-ray data reveal gradual suppression of the amplitude of the structural/metal-insulator transition but with no change in transition temperature, which we ascribe to effects of disorder in the presence of symmetry matching between the film and substrate. These results establish an unusual strain relaxation mechanism in perovskite oxide films (likely relevant to other systems) and further elucidate the sensitive strain response of these fascinating and potentially useful valence/structural/spin-state/metal-insulator transitions.

Discoveries of low-dimensional quantum materials have renewed interest in some of the fundamental phenomena, such as magnetism and Rashba-type spin orbit coupling. In particular, exploring these phenomena by themselves and/or in combination within one-dimensional (1D) systems is of interest for fields as disparate as spintronics and biology. For example, a better understanding of Rashba-type spin orbit coupling in 1D systems may be used to explain spin-selective electron transport in long helical molecules. In this paper, using first principle calculations, we show that each edge of a zigzag nanoribbon composed of a bismuth (Bi) bilayer is a truly 1D structure that naturally combines both 1D magnetism and Rashba-type spin orbit coupling in a single system. In particular, we study the combined effects of exchange and spin-orbit coupling in nanoribbons that are: (i) ideal freestanding, (ii) placed on a hexagonal boron nitride substrate, and (iii) decorated with N atoms. The edges of the Bi zigzag NRs can display ferromagnetic, antiferromagnetic, or noncollinear ordering, resulting in a broken quantum spin Hall state. The interplay of Rashba and exchange effects in different magnetic phases can result in different spin-dependent transport regimes.

Rapid solidification processing of alloys enables the formation of exotic nonequilibrium microstructures. However, the interrelationship between the processing parameters and the resulting microstructure is yet to be fully understood. In melt spinning (MS) and additive manufacturing (AM) of rapidly solidified alloys, opposite microstructure development sequences were observed. A fine-to-coarse microstructural transition is typically observed in melt-spun ribbons, whereas melt pools in AM exhibit a coarse-to-fine transition. In this paper, the microstructural evolutions during these two processes are investigated using phase-field modeling. The variation of all key variables of the solid-liquid interface (temperature, composition, and velocity) throughout the entire rapid solidification of AM and MS processes was acquired with high accuracy. It is found that the onset of nucleation determines the selection of the solidification pathway and, consequently, the evolution of temperature and velocity of the interface during the rapid solidification. The switching of control mechanisms of the solid-liquid interface, which happens in both processes but in opposite directions, is found to cause the velocity jump and disrupt the microstructure development.

A series of high entropy manganites, $\left(5A_{0.2}\right){\mathrm{MnO}}_3$, were prepared with varying the average ionic radius, $\langle r_A\rangle$, and cationic size disorder, ${\sigma }^2$, on the $A$ site. All the samples were synthesized using the citrate sol-gel method. In all the compounds, the manganese valence was kept unaltered with reference to the conventional manganite ${\mathrm{La}}_{0.6}{\mathrm{Sr}}_{0.4}{\mathrm{MnO}}_3$, which is ferromagnetic with $T_C\sim 365$ K. The ratio of manganese valance is found to be unaltered as confirmed using x-ray photoelectron studies. The samples were characterized by powder x-ray diffraction, field-emission scanning electron microscopy (FE-SEM), energy dispersive x-ray analysis, elemental mapping, and magnetization measurements. These high entropy oxides show the variation in Curie temperature over a wide range from 85 to 273 K depending on the average $A$-site ionic radius, $\langle r_A\rangle$. A drastic drop down in the ferromagnetic transition temperature of $T_C=365$ K for ${\mathrm{La}}_{0.6}{\mathrm{Sr}}_{0.4}{\mathrm{MnO}}_3$ with $\langle r_A\rangle =1.2536\AA$ to $T_C=137\mathrm{K}$ for (${\mathrm{La}}_{0.2}{\mathrm{Nd}}_{0.2}{\mathrm{Gd}}_{0.2}{\mathrm{Sr}}_{0.2}{\mathrm{Ba}}_{0.2}$)${\mathrm{MnO}}_3$ of comparable $\langle r_A\rangle =1.2532\AA$ can be attributed to the high entropy and/or cationic size disorder effect. The variation of $T_C$ with $\langle r_A\rangle$ for the whole series of high entropy manganites does not follow the expected linear behavior; rather, it follows opposite traces of the variation in ${\sigma }^2$ with $\langle r_A\rangle$. However, $T_C$ shows almost linear behavior with ${\sigma }^2$ except for the sample with lowest $\langle r_A\rangle$. This result suggests that the local cationic disordering is more important than the average cationic size in ferromagnetic high entropy manganites. Unlike the conventional system in these high entropy oxides, the ferromagnetic state is not suppressed; only the length scale of the double exchange mediated long-range ferromagnetic interaction is transformed to localized ferromagnetic clusters without losing the ferromagnetic identity. The presence of multiple $A$-site cations in high entropy oxides results in a local deformation of the ${\mathrm{MnO}}_6$ octahedra. This possibly increases the carrier localization followed by reducing the length scale of the double exchange interaction.

$\mathrm{Nd}{}_2\mathrm{NiO}{}_{4+\delta }$ is a nonstoichiometric oxide, crystallizing in the Ruddlesden-Popper-type framework and exhibiting a wide range of oxygen nonstoichiometry $\delta$ with a complex structural phase diagram. Excess oxygen atoms insert holes, directly influencing the Ni valence state and associated electronic structure. We report here the existence of a correlated incommensurate structural and antiferromagnetic order below $T{}_N\approx$ 150 K in highly oxygen-doped $\mathrm{Nd}{}_2\mathrm{NiO}{}_{4+\delta }$ with $\delta \approx$ 0.23. The crystal and magnetic structures are investigated by polarized and unpolarized single-crystal neutron diffraction studies together with synchrotron x-ray powder diffraction and macroscopic magnetization measurements. Due to the long-range ordering of excess oxygen atoms, the real structure of the compound is incommensurately modulated, represented by $\mathbf{Q}{}_n=\pm 0.813{\mathbf{a}}^{*}\pm 0.519{\mathbf{b}}^{*}$ wave vectors. The antiferromagnetic order is characterized by the presence of incommensurate Bragg peaks of type ($h\pm \varepsilon$, 0, $l$/2), with $h$ and $l$ being odd-integer numbers and the magnetic incommensurability $\varepsilon \approx$ 0.36. The in-plane magnetic correlation length is found to be $\xi {}_{ab}$ = 184(1) Å but is significantly reduced along the $c$ axis to $\xi {}_c$ = 39(2) Å, indicating the quasi-two-dimensional nature of the antiferromagnetic correlations. Our study indicates that the excess oxygen atoms nevertheless strongly enhance the magnetic correlations between the ${\mathrm{NiO}}_2$ planes, resulting in a doubling of the magnetic unit cell along the $c$ axis. In contrast to $\mathrm{Nd}{}_2\mathrm{NiO}{}_{4.1}$, in which the incommensurate periodicity of oxygen and magnetic ordering was found to be identical, the structural and electronic orderings in heavily oxygen-doped ${\mathrm{Nd}}_2{\mathrm{NiO}}_{4.23}$ show two independent modulation vectors. Our study thus unravels a strong correlation between structural and electronic orderings in the highly oxygen-doped $\mathrm{Ln}{}_2\mathrm{NiO}{}_{4+\delta }$ system.

We investigated the electronic structure of a ferromagnetic shape memory alloy ${\mathrm{Ni}}_2\mathrm{MnGa}$ utilizing an advanced approach, quasiparticle self-consistent $GW$, which takes account of electron localization effects without empirical parameters. The Ni $e_g$ orbitals in the cubic phase, which lead to martensite phase transition, were found to locate on the Fermi level, implying a clear definitive origin of band Jahn-Teller (JT) effect in comparison with the results obtained by the density functional approach of generalized gradient approximation. From the analysis of generalized susceptibility in the cubic phase, the instabilities responsible for the modulated structures of 10M, 14M, and 6M were found to be an intrinsic property in the electronic states. These states may stabilize the modulated one, accompanied by tetragonal local JT distortions. Their property of Fermi surface nesting sensitively depends on a subtle change in the magnetic moment, corresponding to the experimental fact that the modulated structure appears depending on temperature and the composition of the magnetic element. The secondary nesting vector along [110] direction was discussed in relation to a modulation alignment of the nanotwin boundary.

The effect of 3,4,9,10-perylenetetracarboxylic dianhydride (PTCDA) adsorption on the physical properties of the two-dimensional (2D) atomic layer superconductor (ALSC) In/Si(111)-($\sqrt{7}\times \sqrt{3}$) has been studied by angle-resolved photoelectron spectroscopy, transport measurements, and scanning tunneling microscopy. Hole doping from the adsorbed molecules has been reported to increase the superconducting transition temperature $T_{\mathrm{c}}$ of this ALSC, and the molecular spin tends to decrease it. Owing to its large electron affinity and its nonexistent spin state, the adsorption of PTCDA was expected to increase $T_{\mathrm{c}}$. However, the PTCDA adsorption dopes only a small number of holes in the In layers and causes a suppression of $T_{\mathrm{c}}$ with a sharp increase in the normal-state sheet resistance followed by an insulating transition. Taking the disordering of the arrangement of PTCDA into account, we conclude that the increase in resistance is due to the localization effect originating from the random potential that is induced by the disordered PTCDA molecules. The present result also indicates the importance of the crystallinity of a 2D molecular film adsorbed on ALSCs.

Understanding the generation and evolution of defects induced in matter by ion irradiation is of fundamental importance to estimate the degradation of functional properties of materials. Computational approaches used in different communities, from space radiation effects to nuclear energy experiments, are based on a number of approximations that, among others, traditionally neglect the coupling between electronic and ionic degrees of freedom in the description of displacements. In this work, we study collision cascades in GaAs, including the electronic stopping power for self-projectiles in different directions obtained via real-time time-dependent density functional theory in molecular dynamics simulations of collision cascades, using the recent electron-phonon model and the previously developed two-temperature model. We show that the former can be well applied to describe the effects of electronic stopping in molecular dynamics simulations of collision cascades in a multielement semiconductor and that the number of defects is considerably affected by electronic stopping effects. The results are also discussed in the wider context of the commonly used nonionizing energy loss model to estimate degradation of materials by cumulative displacements.

We present a first principles study of the electronic and magnetic properties of epitaxial interfaces between the Heusler compounds, ${\mathrm{Ti}}_2\mathrm{MnIn}$ and ${\mathrm{Ni}}_2\mathrm{MnIn}$, and the III-V semiconductors, InSb and InAs, respectively. We use density functional theory (DFT) with a machine-learned Hubbard $U$ correction determined by Bayesian optimization. We evaluate these interfaces for prospective applications in Majorana-based quantum computing and spintronics. In both interfaces, states from the Heusler penetrate into the gap of the semiconductor, decaying within a few atomic layers. The magnetic interactions at the interface are weak and local in space and energy. Magnetic moments of less than $0.1{\mu }_B$ are induced in the two atomic layers closest to the interface. The induced spin polarization around the Fermi level of the semiconductor decays within a few atomic layers. The decisive factor for the induced spin polarization around the Fermi level of the semiconductor is the spin polarization around the Fermi level in the Heusler, rather than the overall magnetic moment. As a result, the ferrimagnetic narrow-gap semiconductor ${\mathrm{Ti}}_2\mathrm{MnIn}$ induces a more significant spin polarization in the InSb than the ferromagnetic metal ${\mathrm{Ni}}_2\mathrm{MnIn}$ induces in the InAs. This is explained by the position of the transition metal $d$ states in the Heusler with respect to the Fermi level. Based on our results, these interfaces are unlikely to be useful for Majorana devices but could be of interest for spintronics.

The hexagonal $\mathrm{Ca}{\mathrm{Cu}}_5\text{−}\mathrm{type}$ structure $\left(P6/mmm\right)$ is the prototype for more than 100 ternary borides, gallides, and silicides, with general stoichiometry of $\mathrm{RT}{\mathrm{M}}_3{X}_2 (R=\text{lanthanide/}\mathrm{alkaline}\mathrm{earth};\mathrm{TM}=\mathrm{transition}\mathrm{metal};X=\mathrm{B},\mathrm{Ga},\mathrm{Si},\mathrm{Ge})$. We report the synthesis, crystal structure, and bulk magnetic properties of polycrystalline and single crystal samples of $\mathrm{Eu}{\mathrm{Pd}}_3{\mathrm{Si}}_2$ and its nonmagnetic analog $\mathrm{Sr}{\mathrm{Pd}}_3{\mathrm{Si}}_2$. Both compounds crystallize in the orthorhombic space group symmetry $Imma$ (no. 74, $Z=2, oI12$) displaying pseudohexagonal symmetry. Ferromagnetic (FM) order of ${\mathrm{Eu}}^{2+}$ at $T_{\mathrm{C}1}=78\mathrm{K}$ and a spin-reorientation transition at $T_{\mathrm{C}2}=5\mathrm{K}$ appear as distinctive features in bulk magnetization, specific heat, and resistivity/resistance measurements. Neutron powder diffraction measurements on $\mathrm{Eu}{\mathrm{Pd}}_3{\mathrm{Si}}_2$ confirm FM order of the ${\mathrm{Eu}}^{2+}$ spins below $T_{\mathrm{C}1}$, with the spins aligned along the $a$ axis below $T_{\mathrm{C}2}$. Electronic band structure calculations corroborate the crystal structure and the FM state for $\mathrm{Eu}{\mathrm{Pd}}_3{\mathrm{Si}}_2$, with a Pd $d\text{−}\mathrm{band}$ polarization in the same direction as the Eu $4f$ polarization, enhancing the observed spin moment.

The crystal structures and phase transitions of ${\mathrm{NaNbO}}_3$ are analyzed with density fonctional theory through generalized gradient approximation-PBEsol (GGA-PBEsol) and local density approximations (LDA). The phonon dispersion curves from the high-symmetry cubic perovskite phase are reported to have many unstable branches, predisposing to several combinations of phase transitions to various distorted structures. The coupling between the modes and the strain relaxation play a key role in the condensation of the ground state of sodium niobate. The instabilities at $R$ and $M$ points of the first Brillouin zone and along the line $T$ (connecting the $M$ and $R$ points) are very important for stabilizing the low-energy phases. Within the GGA-PBEsol approximation, the ground state is rhombohedral ferroelectric/antiferrodistortive (FE/AFD) $R3c$, while in LDA it is rather the orthorhombic FE/AFD $Pmc{2}_1$ structure that stabilizes the lowest energy in this compound. In both calculations, there is only a small energy difference between the three lowest-energy phases $Pmc{2}_1$ (FE/AFD[110]), $\mathit{Pbcm}$ (antiferroelectric/AFD), and $R3c$ (FE/AFD[111]), which is a key characteristic of antiferroelectricity. The GGA-PBEsol approach provides more sensible results than the LDA approximation.

Two-dimensional layered electrides possessing anionic excess electrons in the interstitial spaces between cationic layers have attracted much attention due to their promising opportunities in both fundamental research and technological applications. Using first-principles calculations, we predict that the layered bulk electride ${\mathrm{Zr}}_2\mathrm{S}$ is nonmagnetic with massive Dirac nodal-line states arising from $\mathrm{Zr}\text{−}4d$ cationic and interlayer anionic electrons. However, the ${\mathrm{Zr}}_2\mathrm{S}\left(001\right)$ surface increases the density of states at the Fermi level due to the surface potential, thereby inducing a ferromagnetic order at the outermost Zr layer via the Stoner instability. Consequently, the time-reversal symmetry breaking at the surface not only generates spin-polarized topological surface states with intricate helical spin textures but also hosts an intrinsic anomalous Hall effect originating from the Berry curvature generated by spin-orbit coupling. Our findings offer a playground to investigate the emergence of ferromagnetism and anomalous Hall transport at the surface of nonmagnetic topological electrides.

PbSe and related IV-VI rocksalt-structure semiconductors have important electronic properties that are controlled by epitaxial strain and interfaces and can be harnessed in the emerging class of IV-VI/III-V hybrid heterostructures. The synthesis of such heterostructures and understanding mechanisms for strain relief in these materials is central to achieving this goal. We show that a range of interfacial defects mediate lattice mismatch in $\left(001\right)-\mathrm{oriented}$ epitaxial thin films of PbSe and III-V templates of GaAs, InAs, and GaSb. While the primary slip system $\left\{100\right\}<110>$ in PbSe is well studied for its facile dislocation glide even at low temperatures, it is inactive in $\left(001\right)-\mathrm{oriented}$ films in our work. Yet, we obtain nearly relaxed PbSe films in the three heteroepitaxial systems studied with interfaces ranging from incoherent without localized misfit dislocations on 8.3% mismatched GaAs, a mixture of semicoherent and incoherent patches on 1.5% mismatched InAs, to nearly coherent on 0.8% mismatched GaSb. The semicoherent portions of the interfaces to InAs form by 60° misfit dislocations gliding on higher-order $\left\{111\right\}<110>$ slip systems. On the more closely lattice-matched GaSb, arrays of 90° (edge) misfit dislocations form via a climb process. This diversity of strain-relaxation mechanisms accessible to PbSe makes it a convenient material for epitaxial integration in hybrid heterostructures.

The challenges imposed by climate change require the continued improvement and identification of materials for the development of green technologies. Point defect engineering is a promising technology for producing green hydrogen by taking advantage of catalytic hydrogen evolution reactions. In this work, we investigate the role of anionic and cationic vacancy point defects, as well as the nature of the active sites, in the catalytic activation of ${\mathrm{Cu}}_2{\mathrm{WS}}_4$ single layers. The stability of the pristine and defective structures of ${\mathrm{Cu}}_2{\mathrm{WS}}_4$ has been thoroughly investigated using density-functional theory calculations. A deep analysis of the formation enthalpy indicates that the Cu vacancy is the chemically most favorable vacancy. However, the calculated adsorption energy indicates that the presence of such vacancies slightly enhances the hydrogen evolution reaction. In contrast, the formation of an S vacancy considerably magnifies the same reaction in ${\mathrm{Cu}}_2{\mathrm{WS}}_4$ single layers.

Aluminum rare-earth (Al-RE) metallic alloys and glasses with Al-rich compositions have attracted much attention owing to their high strength-to-weight ratio and superior thermal stability. However, differences in phase selection and formation upon using light- or heavy-RE elements are still not well understood. Using ${\mathrm{Al}}_{90}{\mathrm{Ce}}_{10}$ and ${\mathrm{Al}}_{90}{\mathrm{Tb}}_{10}$ as prototype Al-rich light-RE and heavy-RE alloys, we study the similarity and difference of phase selection and glass-formation ability (GFA) in the two metallic glasses by molecular dynamics (MD) simulations using accurate machine learning (ML) interatomic potentials and cluster alignment analysis. We show that the glass-forming structural short-range order (SRO) motifs are much stronger in ${\mathrm{Al}}_{90}{\mathrm{Tb}}_{10}$ glass than in ${\mathrm{Al}}_{90}{\mathrm{Ce}}_{10}$ glass (77% vs 47%). On the other hand, there is a noticeable fraction of ${\mathrm{Al}}_{11}{\mathrm{RE}}_3$ and hexagonal ${\mathrm{Al}}_3\mathrm{RE}$ crystalline SRO motifs in ${\mathrm{Al}}_{90}{\mathrm{Ce}}_{10}$ glass that are almost absent in ${\mathrm{Al}}_{90}{\mathrm{Tb}}_{10}$. The origin of the SRO difference is investigated by comparing the structure-energy landscapes in these two systems, where unique competing metastable structures are obtained from an adaptive genetic algorithm search. MD simulations using the ML potentials and a solid/liquid interface model are also performed to show that the crystal growth speed in the Al-Ce is about 2-3 times faster than that in the Al-Tb system at similar undercooling conditions. The diffusion constant in the undercooled liquids and the latent heat of several competing crystalline phases and their liquids are also calculated to elucidate the different crystallization behaviors in the two systems. Moreover, chemical order preference in the two systems is also analyzed. Our results suggest that the different phase selection and GFA in the two systems can be attributed to the relative energetic stabilities of various competing metastable phases which lead to different structural and chemical SROs and different crystallization driving forces which influence the phase selection kinetics of the two systems.