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1.
J Am Acad Orthop Surg ; 32(8): 323-330, 2024 Apr 15.
Article En | MEDLINE | ID: mdl-38373405

Orthopaedic surgery training focuses primarily on the knowledge base and surgical techniques that comprise the fundamental and physical pillars of performance. It also pays much less attention to the mental pillar of performance than does the training of other specialists such as aviators, elite athletes, musicians, and Special Forces operators. However, mental skills optimize the ability to achieve the ideal state during surgery that includes absolute focus with the right amount of confidence and stress. The path to this state begins before surgery with visualization of the surgical steps and potential complications. On the day of surgery, the use of compartmentalization, performance aspirations, performance breathing, and keeping the team focused facilitates achieving and maintaining the proper mental state. Considering the similarities between surgery and other fields of expertise that do emphasize the mental pillar, including this training in orthopaedic residencies, is likely beneficial.


Internship and Residency , Orthopedic Procedures , Orthopedics , Humans , Orthopedics/education , Orthopedic Procedures/education , Athletes
2.
JBJS Rev ; 11(11)2023 Nov 01.
Article En | MEDLINE | ID: mdl-38015592

¼ The phases of the sterilization process for surgical equipment are cleaning, disinfection, and sterilization.¼ Following manufacturer and regulatory guidelines will minimize contamination throughout the sterilization process.¼ Immediate use steam sterilization, when used appropriately, is a reasonably safe option to be used at the discretion of the operating surgeon.


Sterilization , Surgeons , Humans , Surgical Instruments
3.
Phys Rev B ; 103(24)2022 Jun 15.
Article En | MEDLINE | ID: mdl-36619706

Various many-body perturbation theory techniques for calculating electron behavior rely on W, the screened Coulomb interaction. Computing W requires complete knowledge of the dielectric response of the electronic system, and the fidelity of the calculated dielectric response limits the reliability of predicted electronic and structural properties. As a simplification, calculations often begin with the random-phase approximation (RPA). However, even RPA calculations are costly and scale poorly, typically as N 4 (N representing the system size). A local approach has been shown to be efficient while maintaining accuracy for screening core-level excitations [Ultramicroscopy 106, 986 (2006)]. We extend this method to valence-level excitations. We present improvements to the accuracy and execution of this scheme, including reconstruction of the all-electron character of the pseudopotential-based wave functions, improved N 2 log N scaling, and a parallelized implementation. We discuss applications to Bethe-Salpeter equation calculations of core and valence spectroscopies.

4.
J Am Acad Orthop Surg ; 30(4): e453-e460, 2022 Feb 15.
Article En | MEDLINE | ID: mdl-34613940

Providing orthopaedic call coverage is a core requirement for orthopaedic surgery residents. Developing proper call habits and routines during residency is critical to becoming an attending surgeon who provides high-quality call coverage and consultations without difficulty. Although patient acuity and call duration and frequency may vary among rotations and hospitals, the fundamentals remain the same. Because personal health and content knowledge are critical for success, physical and mental preparation is done in advance. Using a stepwise approach for answering calls, taking a history, performing a physical examination, interpreting studies, and performing procedures can improve the quality and efficiency of patient care. Standard practices can be used to improve the process of scheduling urgent and emergent surgery or establishing outpatient follow-up. When the complexity or volume of patient care exceeds one's capabilities, it is critical to know when and how to ask for help. Clear communication is essential for safe and effective transitions of care and when presenting patients to attending surgeons. A call shift can also serve as a learning experience by reading on topics as each consult is completed, teaching others, and following up on patient outcomes after the call shift.


Internship and Residency , Orthopedics , Surgeons , Communication , Humans , Orthopedics/education , Referral and Consultation
5.
Phys Rev B ; 40(2)2022 Feb 25.
Article En | MEDLINE | ID: mdl-36590315

Ag L 3 edge x-ray absorption and L 3 - M 4,5 M 4,5 Auger electron spectra have been measured and simulated for a variety of x-ray electric-field polarization and Auger electron emission directions. The theory relies on density-functional theory, use of the Bethe-Salpeter equation, atomic multiplet theory, and a simplified model for the Auger line shape and its dependence on photon energy. We also demonstrate that partial densities of states for d T 2g , d Eg , and s Ag symmetry partial-wave channels at the Ag site in the solid can be deduced from the experimental measurements with only atomic theoretical input, i.e., with no solid-state theory other than assuming a Fermi edge.

6.
Opt Eng ; 60(3)2021.
Article En | MEDLINE | ID: mdl-34475608

We have constructed, calibrated, and tested a cryogenic low-background infrared radiometer for both spectral radiance and irradiance measurements over the 4 µm to 20 µm wavelength range. The primary purpose of the Missile Defense Transfer Radiometer (MDXR) is to measure absolute irradiance or radiance from cryogenic infrared test chamber sources using a photoconductive Si:As Blocked Impurity Band (BIB) detector and a set of spectral filters. The MDXR also includes an absolute cryogenic radiometer (ACR) and a Fourier transform spectrometer (FTS). For irradiance measurements, the ACR is used to provide the primary power scale for the BIB detector in conjunction with spectral filters, while the FTS/BIB configuration derives its scale from an internal blackbody source. The two measurement scales show agreement for the irradiance of highly collimated (< 1 mrad) infrared beams from 10-13 W/µm/cm2 to 10-8 W/µm/cm2 within the combined relative uncertainties of 2.6 % (coverage factor k = 1.) We have also calibrated the radiometer for radiance measurements by using a large cavity fluid bath blackbody that overfills the spatial and angular extent of the radiometer entrance pupil. The radiometric calibration uncertainty analysis of the radiometer as well as its maintenance and stability are discussed.

7.
Cureus ; 13(2): e13148, 2021 Feb 05.
Article En | MEDLINE | ID: mdl-33692918

Informed consent often fails to provide patients and families with a full understanding of the proposed procedure. We developed an informed consent checklist for identifying specific aspects of the surgical consent that were not fully understood by families. The purpose of this study was to measure the effect of using this checklist on families' knowledge, satisfaction, experience, and decisional conflict during the consent process. The families of pediatric patients scheduled for an orthopaedic preoperative visit were prospectively randomized into one of two groups: checklist or traditional appointment. Families in the checklist group completed the informed consent checklist which was then used by the surgeon to further discuss aspects of the surgery that needed clarification. Those in the traditional group had similar discussions about surgery without the aid of a checklist. Sixty-one families participated in the study; 27 in the checklist group and 34 in the traditional group without a checklist. The checklist group reported no difference in mean scores for all satisfaction (P = 0.37), decisional conflict (P = 0.51), and knowledge items (P = 0.31). For patient experience, the traditional group reported the visits were significantly more relaxed (mean 4.9, 95% confidence interval (CI) 4.8-5.0) than the checklist group (mean 4.5, 95% CI 4.3-4.7). Our results suggest that having a family member complete the informed consent checklist prior to meeting with the surgeon did not improve, and may worsen, the consent experience for some families. Other methods need to be evaluated to determine the optimal consent process from the family's perspective.

8.
Article En | MEDLINE | ID: mdl-34408339

Trends in the zeroth frequency moment of the imaginary part of the dielectric function are studied for a wide range of metals, semiconductors and insulators. These results are combined with estimates for the inverse-first moment (related by Kramers-Kronig relations to the static dielectric function) and knowledge of the first moment from the f-sum rule. Matching all three moments allows for construction of a model dielectric function that reasonably predicts the loss function at different values of momentum and lifetime damping effects on occupied and unoccupied electron states. This is demonstrated by comparing model results and results of detailed, first-principles calculations.

9.
J Am Acad Orthop Surg ; 28(1): e20-e27, 2020 Jan 01.
Article En | MEDLINE | ID: mdl-31290757

Casts are commonly used for fracture management and postoperative immobilization in pediatric patients. However, cast immobilization is not without complications (eg, thermal injuries, pressure sores, infection, and neurovascular injury) and may be associated with additional costs and increased loss of school/work days for cast removal or other complications. The disadvantages of traditional casting can be minimized by alternative management strategies: waterproof casts to facilitate bathing and swimming; a Pavlik harness in infants, a single-leg spica cast, or flexible intramedullary nails to avoid complications with double-leg spica casts for femur fractures; and braces or splints to manage buckle and minimally displaced distal radius fractures, toddler's fractures, and stable foot/ankle fractures.


Braces , Casts, Surgical/adverse effects , Immobilization/instrumentation , Splints , Child , Humans
10.
J Pediatr Orthop ; 39(7): e514-e519, 2019 Aug.
Article En | MEDLINE | ID: mdl-31157753

BACKGROUND: Surgical site infection (SSI) following posterior spinal fusion for idiopathic scoliosis is a difficult complication, with little information published regarding the best preventative comprehensive care plan. The Spine Subgroup of the Quality, Safety, Value Initiative (QSVI) committee of the Pediatric Orthopaedic Society of North America undertook a survey to generate an overview of bundle elements in comprehensive SSI care bundles across institutions in North America. The purpose of this study was to develop a toolkit of SSI care bundle elements that could be used in developing future SSI care bundles. METHODS: A survey email was sent to pediatric orthopaedic surgeons requesting a copy of the SSI prevention care bundle used in their practice. Surgeons were included if they had participated in the 2016 POSNA QSVI challenge, indicated they performed pediatric spine surgery, and had a spine SSI bundle. These bundles were evaluated by the QSVI committee and divided into preoperative, intraoperative, and postoperative elements with the frequency of use of each element recorded. A follow-up qualitative questionnaire was sent assessing the implementation and development of these SSI bundles. RESULTS: In total, 16 care bundles from 15 different institutions were included for review. The response rate for this survey was 44% of individuals (50/113 QSVI challenge participants) and 43% (15/35) of unique institutions. The most common elements included: use of preoperative antibiotics, use of preoperative chlorhexidine wipes, use of wound irrigation intraoperatively, and a standardized prescription for the length of postoperative antibiotic. Each of these elements was included in ≥75% of the SSI bundles evaluated. CONCLUSIONS: SSI care bundles are increasingly being used by pediatric institutions to lower the risk of SSI following pediatric spinal surgery. This study provides an overview of various care elements used in established SSI care bundles across multiple institutions in North America. It is hoped this data will provide institutions interested in developing their own SSI care bundle with useful information for beginning this process. LEVEL OF EVIDENCE: Level V-Decision Analysis.


Infection Control/methods , Patient Care Bundles/methods , Scoliosis/surgery , Spinal Fusion/adverse effects , Surgical Wound Infection , Adolescent , Child , Humans , Preventive Health Services , Quality Improvement , Spinal Fusion/methods , Surgical Wound Infection/epidemiology , Surgical Wound Infection/etiology , Surgical Wound Infection/prevention & control , United States/epidemiology
11.
J Pediatr Orthop ; 39(7): e506-e513, 2019 Aug.
Article En | MEDLINE | ID: mdl-30628977

BACKGROUND: The aims of this study were to characterize the spinal deformity of patients with Escobar syndrome, describe results of growth-friendly treatments, and compare these results with those of an idiopathic early-onset scoliosis (EOS) cohort to determine whether the axial stiffness in Escobar syndrome limited correction. METHODS: We used 2 multicenter databases to review the records of 8 patients with EOS associated with Escobar syndrome who had at least 2-year follow-up after initiation of growth-friendly treatment from 1990 to 2016. An idiopathic EOS cohort of 16 patients matched for age at surgery (±1 y), postoperative follow-up (±1 y), and initial curve magnitude (±10 degrees) was identified. A randomized 1:2 matching algorithm was applied (α=0.05). RESULTS: In the Escobar group, spinal deformity involved 7 to 13 vertebrae and ranged from no vertebral anomalies in 3 patients to multiple segmentation defects in 6 patients. Mean age at first surgery was 5 years (range, 1.4 to 7.8 y) with a mean follow-up of 7.5 years (range, 4.0 to 10 y). Mean major curve improved from 76 degrees at initial presentation, to 43 degrees at first instrumentation, to 37 degrees at final follow-up (both P<0.001). Mean pelvic obliquity improved from 16 degrees (range, 5 to 31 degrees) preoperatively to 4 degrees (range, 0 to 8 degrees) at final follow-up (P=0.005). There were no differences in the mean percentage of major curve correction between the idiopathic EOS and Escobar groups at the immediate postoperative visit (P=0.743) or final follow-up (P=0.511). There were no differences between the cohorts in T1-S1 height at initial presentation (P=0.129) or in growth per month (P=0.211). CONCLUSIONS: Multiple congenital fusions and spinal curve deformity are common in Escobar syndrome. Despite large areas of congenital fusion, growth-friendly constructs facilitate spinal growth and improve curve correction. These results are comparable to those in idiopathic EOS. LEVEL OF EVIDENCE: Level III-case-control study.


Abnormalities, Multiple , Malignant Hyperthermia , Orthopedic Procedures/methods , Pediatrics/methods , Skin Abnormalities , Spinal Curvatures , Abnormalities, Multiple/surgery , Case-Control Studies , Child , Child, Preschool , Female , Humans , Male , Malignant Hyperthermia/complications , Malignant Hyperthermia/surgery , Retrospective Studies , Skin Abnormalities/complications , Skin Abnormalities/surgery , Spinal Curvatures/diagnosis , Spinal Curvatures/etiology , Spinal Curvatures/surgery , Treatment Outcome
12.
Cureus ; 10(7): e2944, 2018 Jul 08.
Article En | MEDLINE | ID: mdl-30202675

INTRODUCTION: Recommendations for the initial treatment (nonoperative measures to surgical excision) of symptomatic tarsal coalitions vary. Because nonoperative outcomes are poorly established, we retrospectively evaluated their success in preventing surgery and achieving pain relief for pediatric patients with symptomatic tarsal coalitions. MATERIALS AND METHODS:  A retrospective study of pediatric patients with symptomatic tarsal coalitions treated at a single institution was undertaken. Clinical notes were examined for treatment methods, response to treatment, and need for additional procedures. A statistical analysis was performed using the chi-square and Mann-Whitney U tests. RESULTS:  Fifty symptomatic tarsal coalitions (mean patient age, 11.4 years; range, 8.1-17.9) were treated with nonoperative measures. Surgery was not required in 79% of calcaneonavicular and 62% of talocalcaneal coalitions. Pain relief was achieved in 53% of 81 nonoperative treatment trials. Continuous immobilization via casting, intermittent immobilization via walking boot, and supportive measures were not significantly different in pain relief (p = 0.35) or preventing surgery (p = 0.62). CONCLUSION:  Nonoperative treatment methods have the potential to achieve pain relief and prevent or delay surgery for symptomatic tarsal coalitions. However, some families may elect to forgo nonoperative measures knowing that surgery may eventually be required.

13.
J Am Acad Orthop Surg ; 26(13): e279-e286, 2018 Jul 01.
Article En | MEDLINE | ID: mdl-29864036

Sports-related concussions continue to generate widespread interest. A concussion is a complex pathophysiologic process, with or without loss of consciousness, that results in a disturbance of brain function. Risk factors include age <18 years, female sex, and history of a previous concussion. A sideline physical examination with standardized assessment tools can assist diagnosis. Management for suspected concussion begins with immediate removal from play and requires clinical follow-up. Symptoms are usually self-limited and resolve within 2 to 3 weeks. Initial treatment consists of a reduction in cognitive activity and physical rest. A stepwise return-to-play protocol, taking into consideration state laws, with a gradual increase in activity until the athlete is able to perform full activity without symptoms should be followed. Neuropsychologic testing may be used as a tool in management. For prolonged concussion, physical rehabilitation or medications for headaches, mood, or sleep disturbance may be required. Education, rule changes, and equipment improvements may assist in prevention. The long-term consequences of concussions are not fully understood and merit additional research.


Athletic Injuries/therapy , Brain Concussion/therapy , Disease Management , Return to Sport , Sports Medicine/methods , Humans , Time Factors
14.
Rev Sci Instrum ; 89(4): 041301, 2018 Apr.
Article En | MEDLINE | ID: mdl-29716383

We have developed a new method for the exact calculation of synchrotron radiation for the National Institute of Standards and Technology Synchrotron Ultraviolet Radiation Facility, SURF III. Instead of using the Schwinger formula, which is only an approximation, we develop formulae based on Graf's addition theorem for Bessel functions and accurate asymptotic expansions for Hankel functions and Bessel functions. By measuring the radiation intensity profile at two distances from the storage ring, we also confirm an apparent vertical emittance that is consistent with the vertical betatron oscillations that are intentionally introduced to extend beam lifetime by spreading the electron beam spatially. Finally, we determine how much diffraction by beamline apertures enhances the spectral irradiance at an integrating sphere entrance port at the end station. This should eliminate small but treatable components of the uncertainty budget that one should consider when using SURF III or similar synchrotrons as standard, calculable sources of ultraviolet and other radiation.

15.
Appl Opt ; 57(4): 788-793, 2018 Feb 01.
Article En | MEDLINE | ID: mdl-29400755

We have significantly accelerated diffraction calculations using three independent acceleration devices. These innovations are restricted to cylindrically symmetrical systems. In the first case, we consider Wolf's formula for integrated flux in a circular region following diffraction of light from a point source by a circular aperture or a circular lens. Although the formula involves a double sum, we evaluate it with the effort of a single sum by use of fast Fourier transforms (FFTs) to perform convolutions. In the second case, we exploit properties of the Fresnel-Kirchhoff propagator in the Gaussian, paraxial optics approximation to achieve the propagation of a partial wave from one optical element to the next. Ordinarily, this would involve a double loop over the radial variables on each element, but we have reduced the computational cost by a factor approximately equal to the smaller number of radius values. In the third case, we reduce the number of partial waves, for which the propagation needs to be calculated, to determine the throughput of an optical system of interest in radiometry when at least one element is very small, such as a pinhole aperture. As a demonstration of the benefits of the second case, we analyze intricate diffraction effects that occur in a satellite-based solar radiometry instrument.

16.
J Pediatr Orthop ; 38(8): 398-402, 2018 Sep.
Article En | MEDLINE | ID: mdl-27442213

BACKGROUND: Despite efforts to enhance the patient experience, many health care providers continue to struggle to improve patient satisfaction as the identification of tangible quality improvement areas remains difficult. This dilemma is particularly relevant in pediatric settings, where patient satisfaction measures have not been as thoroughly studied in subspecialties such as orthopaedics. We investigate this issue to identify the major drivers of patient satisfaction in pediatric orthopaedics, which has significant financial and professional implications for both hospital administrators and health care providers. Although recent patient experience studies emphasize on improving access to care and nurturing hospitality by facilities upgrades or staff development, we hypothesized that the patient-physician relationship remains the most important factor in patients' assessment of their experiences. METHODS: Patient satisfaction surveys were collected from outpatient visits to pediatric orthopaedic practices at 5 locations in 3 states. Data were aggregated as monthly percentages of responses on a 5-point Likert scale. Month over month Pearson product-moment correlation coefficients were generated between top responses for "Likelihood of Your Recommending Our Practice to Others" (LTR) and other variables. RESULTS: In total, 6195 families completed satisfaction surveys. The variables most predictive of likelihood to recommend the practice were "Staff Worked Together" (r=0.82), "Friendliness/Courtesy of Care Provider" (r=0.80), "Cheerfulness of Practice" (r=0.80), "Likelihood of Recommending Care Provider" (r=0.80), and "Care Provider's Information about Medications" (r=0.78). CONCLUSIONS: Measurements of the patient-physician relationship, along with overall cheerfulness and staff collaboration, have the strongest relationships to LTR. These results suggest that patient satisfaction is influenced by more than just the patient-physician relationship, and may have significance in aiding pediatric orthopaedic clinics in their quality assurance/quality improvement plans of enhancing the patient experience. LEVEL OF EVIDENCE: Level III-prognostic.


Orthopedics , Patient Satisfaction , Physician-Patient Relations , Child , Family/psychology , Female , Humans , Male , Pediatrics , Quality Improvement , Surveys and Questionnaires
17.
Chem Mater ; 302018.
Article En | MEDLINE | ID: mdl-31080315

Balancing global energy needs against increasing greenhouse gas emissions requires new methods for efficient CO2 reduction. While photoreduction of CO2 is promising, the rational design of photocatalysts hinges on precise characterization of the surface catalytic reactions. Cu2O is a promising next-generation photocatalyst, but the atomic-scale description of the interaction between CO2 and the Cu2O surface is largely unknown, and detailed experimental measures are lacking. In this study, density-functional theory (DFT) calculations have been performed to identify the Cu2O (110) surface stoichiometry that favors CO2 reduction. To facilitate interpretation of scanning tunneling microscopy (STM) and X-ray absorption near-edge structures (XANES) measurements, which are useful for characterizing catalytic reactions, we present simulations based on DFT-derived surface morphologies with various adsorbate types. STM and XANES simulations were performed using the Tersoff-Hamann approximation and Bethe-Salpeter equation (BSE) approach, respectively. The results provide guidance for observation of CO2 reduction reaction on, and rational surface engineering of, Cu2O (110). They also demonstrate the effectiveness of computational image and spectroscopy modeling as a predictive tool for surface catalysis characterization.

18.
J Surg Educ ; 75(4): 901-906, 2018.
Article En | MEDLINE | ID: mdl-29127017

OBJECTIVE: To evaluate the distribution of conditions presented at a case conference to assess resident educational exposure to acute pediatric orthopedic conditions. DESIGN: Retrospective review of emergency department and inpatient consultations presented at a daily pediatric orthopedic case conference over a 3-year period. Consultations were divided into 3-month resident rotation blocks for analysis. SETTING: Tertiary children's hospital in the southern United States which host residents from 2 orthopedic surgery residency programs. PARTICIPANTS: The case conference is attended by pediatric orthopedic surgeons, 1 pediatric orthopedic fellow, and 4 PGY III/IV residents. RESULTS: A total of 1762 consultations were presented at the conference. The consultations were obtained for traumatic injuries, 86.5% (1524/1762); infections, 7.7% (136/1762); and congenital/other problems, 5.8% (102/1762). The 3 most common consultations per rotation were fractures: both-bone forearm (mean, 46.1; range: 24-64), supracondylar humerus (mean, 23.8; range: 17-31), and distal radius (mean, 13.8; range: 7-33). Less common consultations per rotation were septic arthritis (mean, 1.6; range: 0-5), child abuse (mean, 1.3; range: 0-5), Monteggia fracture (mean, 0.3; range: 0-1), compartment syndrome (mean, 0.2; range: 0-1) and patella sleeve fracture (mean, 0.1; range: 0-1). CONCLUSIONS: There was a large disparity between conditions in the number of times presented and reviewed within a 3-month rotation at the daily case conference, with some important conditions not being discussed at all in each rotation. This finding documents a disadvantage of case conferences based on limiting discussion to current patients, and highlights an opportunity for educational improvement.


Education, Medical, Graduate/methods , Internship and Residency , Orthopedics/education , Pediatrics/education , Emergency Service, Hospital , Humans , Retrospective Studies , United States
19.
Spine (Phila Pa 1976) ; 43(7): E406-E412, 2018 04 01.
Article En | MEDLINE | ID: mdl-29135881

STUDY DESIGN: Retrospective review. OBJECTIVE: To determine the correlation between the Sanders Maturity Scale (SMS) and Risser stages, between both systems and menarche, and whether Risser can be used to predict SMS. SUMMARY OF BACKGROUND DATA: Predicting curve progression is critical to understanding adolescent idiopathic scoliosis and making treatment recommendations. The SMS is a better predictor of the curve acceleration phase of growth than the Risser stage. However, Scoliosis Research Society bracing criteria utilize the Risser stage and menarche. METHODS: Consecutive female patients, 8 to 16 years old, evaluated for idiopathic scoliosis or spinal asymmetry over a 31-month period were included. Main curve size, Risser stage, menarchal status, and SMS stage were recorded for each encounter, and analyzed using Spearman rank correlation and regression models. RESULTS: Six hundred fifty-six encounters (452 patients) were included with SMS staging, including 402 encounters that included menarchal data. The correlation between the Risser stage and the SMS stage was 0.9031 (P < 0.0001). However, ranges for the SMS at each Risser stage were large. Correlation between Risser stage and menarche was 0.7327 (P < 0.0001), and between SMS and menarche was 0.8355 (P < 0.0001). Eighty-five percent of SMS 3 patients were Risser 0, with or without open triradiate cartilages. Eighty-one percent of Risser 1 patients were SMS 4 or greater. CONCLUSION: When assessing maturity in idiopathic scoliosis, SMS correlates strongly with Risser stages, and both SMS and Risser correlate with menarche. However, Risser stage is a poor predictor of the exact SMS stage for individual patients due to the large ranges. The majority of patients who are ≥Risser 1 have passed the curve acceleration phase of growth. Developing brace criteria based upon the SMS stage may allow more accurate predictions regarding which patients will benefit from bracing. LEVEL OF EVIDENCE: 2.


Braces , Menarche/physiology , Scoliosis/diagnosis , Spine/abnormalities , Adolescent , Braces/statistics & numerical data , Child , Child, Preschool , Disease Progression , Female , Humans , Retrospective Studies , Scoliosis/therapy , Spine/growth & development , Young Adult
20.
Phys Rev B ; 982018.
Article En | MEDLINE | ID: mdl-30984900

We study Ti 1s near-edge spectroscopy in PbTiO3 at various temperatures above and below its tetragonal-to-cubic phase transition, and in SrTiO3 at room temperature. Ab initio molecular dynamics (AIMD) runs on 80-atom supercells are used to determine the average internal coordinates and their fluctuations. We determine that one vector local order parameter is the dominant contributor to changes in spectral features: the displacement of the Ti ion with respect to its axial O neighbors in each Cartesian direction, as these displacements enhance the cross section for transitions to Eg-derived core-hole exciton levels. Using periodic five-atom structures whose relative Ti-O displacements match the root-mean-square values from the AIMD simulations, and core-hole Bethe-Salpeter equation (BSE) calculations, we quantitatively predict the respective Ti 1s near-edge spectra. Properly accounting for atomic fluctuations greatly improves the agreement between theoretical and experimental spectra. The evolution of relative strengths of spectral features vs temperature and electric field polarization vector are captured in considerable detail. This work shows that local structure can be characterized from first-principles sufficiently well to aid both the prediction and the interpretation of near-edge spectra.

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